GENERAL INFO

Title: 000219207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.156858681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 -2.1118 0.1586 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4318 -89.7586 -98.7784 6.1554 0.1188 -0.4683

JOB |

Energies

Energy Value Units
SCF Done: -669.156855689 Eh
Zero-point correction 0.208685 Eh
Thermal correction to Energy 0.221829 Eh
Thermal correction to Enthalpy 0.222773 Eh
Thermal correction to Gibbs Free Energy 0.166480 Eh
Sum of electronic and zero-point Energies -668.948171 Eh
Sum of electronic and thermal Energies -668.935026 Eh
Sum of electronic and thermal Enthalpies -668.934082 Eh
Sum of electronic and thermal Free Energies -668.990376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4499 2.1201 -0.0006 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4495 -89.7541 -98.8077 -6.1241 -0.0659 -0.0442

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