GENERAL INFO

Title: 000178544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -669.198854012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9570 4.6527 -0.0003 6.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4234 -86.1206 -98.3342 7.9448 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -669.198854721 Eh
Zero-point correction 0.210545 Eh
Thermal correction to Energy 0.222978 Eh
Thermal correction to Enthalpy 0.223922 Eh
Thermal correction to Gibbs Free Energy 0.172118 Eh
Sum of electronic and zero-point Energies -668.988309 Eh
Sum of electronic and thermal Energies -668.975877 Eh
Sum of electronic and thermal Enthalpies -668.974933 Eh
Sum of electronic and thermal Free Energies -669.026736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9958 4.6109 -0.0003 6.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8815 -85.9460 -98.3344 7.6323 -0.0006 -0.0003

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