GENERAL INFO

Title: 000007105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.227336536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0014 1.3095 -0.0003 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5776 -89.5133 -105.6438 4.5497 -0.0043 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -707.227336534 Eh
Zero-point correction 0.215881 Eh
Thermal correction to Energy 0.228859 Eh
Thermal correction to Enthalpy 0.229803 Eh
Thermal correction to Gibbs Free Energy 0.174661 Eh
Sum of electronic and zero-point Energies -707.011455 Eh
Sum of electronic and thermal Energies -706.998478 Eh
Sum of electronic and thermal Enthalpies -706.997534 Eh
Sum of electronic and thermal Free Energies -707.052675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9960 1.3137 0.0000 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5482 -89.6370 -105.6438 4.5297 -0.0031 -0.0005

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