GENERAL INFO

Title: 000147265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.516058920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 3.0467 -1.9785 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4309 -99.4073 -110.2704 15.7915 -11.3458 -0.6911

JOB |

Energies

Energy Value Units
SCF Done: -783.516054648 Eh
Zero-point correction 0.239408 Eh
Thermal correction to Energy 0.255255 Eh
Thermal correction to Enthalpy 0.256200 Eh
Thermal correction to Gibbs Free Energy 0.194168 Eh
Sum of electronic and zero-point Energies -783.276647 Eh
Sum of electronic and thermal Energies -783.260799 Eh
Sum of electronic and thermal Enthalpies -783.259855 Eh
Sum of electronic and thermal Free Energies -783.321887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7351 -3.0326 1.9939 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3937 -99.1155 -110.3973 -15.3738 11.0779 -0.7471

Report data Creative Commons License
This HTML file Creative Commons License