GENERAL INFO

Title: 000044324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -631.091777989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4037 2.5799 -2.6791 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7350 -82.8884 -93.5658 7.9566 -5.7457 1.5692

JOB |

Energies

Energy Value Units
SCF Done: -631.091765074 Eh
Zero-point correction 0.203742 Eh
Thermal correction to Energy 0.215801 Eh
Thermal correction to Enthalpy 0.216746 Eh
Thermal correction to Gibbs Free Energy 0.164775 Eh
Sum of electronic and zero-point Energies -630.888023 Eh
Sum of electronic and thermal Energies -630.875964 Eh
Sum of electronic and thermal Enthalpies -630.875019 Eh
Sum of electronic and thermal Free Energies -630.926990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 -3.1443 1.9480 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3570 -83.6989 -91.3082 -9.1028 4.6894 2.8869

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