GENERAL INFO

Title: 000052825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1270.65558443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -2.6776 -2.9381 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1989 -164.5021 -165.7531 9.0641 -1.9548 3.8728

JOB |

Energies

Energy Value Units
SCF Done: -1270.65545657 Eh
Zero-point correction 0.440062 Eh
Thermal correction to Energy 0.465176 Eh
Thermal correction to Enthalpy 0.466120 Eh
Thermal correction to Gibbs Free Energy 0.381271 Eh
Sum of electronic and zero-point Energies -1270.215395 Eh
Sum of electronic and thermal Energies -1270.190280 Eh
Sum of electronic and thermal Enthalpies -1270.189336 Eh
Sum of electronic and thermal Free Energies -1270.274186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -2.3111 3.2272 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6784 -166.1203 -165.1270 -9.5434 -1.0573 -3.7696

Report data Creative Commons License
This HTML file Creative Commons License