GENERAL INFO

Title: 000075480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49027
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: -631.134399319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.3775 1.7006 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5578 -64.7822 -95.3609 -0.0023 -0.0009 6.7946

JOB |

Energies

Energy Value Units
SCF Done: -631.134401471 Eh
Zero-point correction 0.204872 Eh
Thermal correction to Energy 0.216757 Eh
Thermal correction to Enthalpy 0.217701 Eh
Thermal correction to Gibbs Free Energy 0.166426 Eh
Sum of electronic and zero-point Energies -630.929530 Eh
Sum of electronic and thermal Energies -630.917645 Eh
Sum of electronic and thermal Enthalpies -630.916701 Eh
Sum of electronic and thermal Free Energies -630.967975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3850 -1.6900 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5577 -65.2184 -95.4161 -0.0004 0.0004 -6.4857

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