GENERAL INFO

Title: 000259287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.370047058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0352 2.0098 0.0973 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8534 -85.4879 -100.2884 -0.5815 0.3581 0.9132

JOB |

Energies

Energy Value Units
SCF Done: -670.370059175 Eh
Zero-point correction 0.232327 Eh
Thermal correction to Energy 0.245699 Eh
Thermal correction to Enthalpy 0.246643 Eh
Thermal correction to Gibbs Free Energy 0.192349 Eh
Sum of electronic and zero-point Energies -670.137732 Eh
Sum of electronic and thermal Energies -670.124361 Eh
Sum of electronic and thermal Enthalpies -670.123416 Eh
Sum of electronic and thermal Free Energies -670.177711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0647 1.9670 0.0026 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7543 -85.5626 -100.3492 0.0586 -0.0133 0.0042

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