GENERAL INFO

Title: 000176894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -629.905263588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1653 -2.8824 0.0001 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3234 -76.1732 -92.0862 12.1109 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -629.905257663 Eh
Zero-point correction 0.183288 Eh
Thermal correction to Energy 0.193707 Eh
Thermal correction to Enthalpy 0.194651 Eh
Thermal correction to Gibbs Free Energy 0.147211 Eh
Sum of electronic and zero-point Energies -629.721969 Eh
Sum of electronic and thermal Energies -629.711550 Eh
Sum of electronic and thermal Enthalpies -629.710606 Eh
Sum of electronic and thermal Free Energies -629.758047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2127 2.8294 0.0001 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4779 -75.7113 -92.0864 11.8423 0.0001 -0.0001

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