GENERAL INFO

Title: 000114205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1248.72726439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2931 0.0862 1.3802 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7714 -156.1860 -178.2475 -0.5210 -5.6080 4.1313

JOB |

Energies

Energy Value Units
SCF Done: -1248.72715166 Eh
Zero-point correction 0.484236 Eh
Thermal correction to Energy 0.509697 Eh
Thermal correction to Enthalpy 0.510641 Eh
Thermal correction to Gibbs Free Energy 0.428506 Eh
Sum of electronic and zero-point Energies -1248.242915 Eh
Sum of electronic and thermal Energies -1248.217455 Eh
Sum of electronic and thermal Enthalpies -1248.216510 Eh
Sum of electronic and thermal Free Energies -1248.298646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2959 -0.3863 1.3205 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8145 -159.9318 -174.7608 1.5182 -5.1624 9.2227

Report data Creative Commons License
This HTML file Creative Commons License