GENERAL INFO

Title: 000278706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19NO3
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: -1319.04088733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 3.4880 -2.6558 5.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1159 -169.0662 -163.7797 -3.4349 0.1484 -2.6515

JOB |

Energies

Energy Value Units
SCF Done: -1319.04092129 Eh
Zero-point correction 0.383497 Eh
Thermal correction to Energy 0.408153 Eh
Thermal correction to Enthalpy 0.409097 Eh
Thermal correction to Gibbs Free Energy 0.327427 Eh
Sum of electronic and zero-point Energies -1318.657424 Eh
Sum of electronic and thermal Energies -1318.632768 Eh
Sum of electronic and thermal Enthalpies -1318.631824 Eh
Sum of electronic and thermal Free Energies -1318.713495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2432 -4.2024 -0.0541 5.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4212 -164.4921 -168.1752 -3.4569 1.6340 3.1496

Report data Creative Commons License
This HTML file Creative Commons License