GENERAL INFO

Title: 000181562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -476.513745060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0700 -0.0224 -0.0042 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1844 -52.6533 -67.8528 2.3357 0.0216 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -476.513742320 Eh
Zero-point correction 0.136554 Eh
Thermal correction to Energy 0.144714 Eh
Thermal correction to Enthalpy 0.145658 Eh
Thermal correction to Gibbs Free Energy 0.103410 Eh
Sum of electronic and zero-point Energies -476.377188 Eh
Sum of electronic and thermal Energies -476.369029 Eh
Sum of electronic and thermal Enthalpies -476.368085 Eh
Sum of electronic and thermal Free Energies -476.410333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0700 -0.0167 -0.0042 3.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9325 -52.5979 -67.8529 2.0057 -0.0219 0.0024

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