GENERAL INFO

Title: 000125676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.829183176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9736 -5.4448 2.1403 7.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1090 -113.7421 -124.4731 13.9900 -1.5308 3.2619

JOB |

Energies

Energy Value Units
SCF Done: -972.829180311 Eh
Zero-point correction 0.333277 Eh
Thermal correction to Energy 0.351095 Eh
Thermal correction to Enthalpy 0.352040 Eh
Thermal correction to Gibbs Free Energy 0.287259 Eh
Sum of electronic and zero-point Energies -972.495903 Eh
Sum of electronic and thermal Energies -972.478085 Eh
Sum of electronic and thermal Enthalpies -972.477141 Eh
Sum of electronic and thermal Free Energies -972.541922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1128 -5.4475 1.7584 7.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5838 -114.7087 -124.1003 13.2575 -0.3621 4.0003

Report data Creative Commons License
This HTML file Creative Commons License