GENERAL INFO

Title: 000112786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87902
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: -669.178245288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 0.9855 0.0001 0.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4243 -94.7973 -89.0098 -0.9076 -0.0010 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -669.178245787 Eh
Zero-point correction 0.208956 Eh
Thermal correction to Energy 0.220885 Eh
Thermal correction to Enthalpy 0.221829 Eh
Thermal correction to Gibbs Free Energy 0.170220 Eh
Sum of electronic and zero-point Energies -668.969290 Eh
Sum of electronic and thermal Energies -668.957361 Eh
Sum of electronic and thermal Enthalpies -668.956417 Eh
Sum of electronic and thermal Free Energies -669.008026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 0.9857 -0.0005 0.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4412 -94.7976 -89.0098 0.8668 -0.0015 0.0054

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