GENERAL INFO

Title: 000058171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -649.493894623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5919 -0.6270 -0.0356 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0350 -77.9165 -90.3077 5.9573 -1.9295 -0.2552

JOB |

Energies

Energy Value Units
SCF Done: -649.493891000 Eh
Zero-point correction 0.237042 Eh
Thermal correction to Energy 0.250517 Eh
Thermal correction to Enthalpy 0.251461 Eh
Thermal correction to Gibbs Free Energy 0.194762 Eh
Sum of electronic and zero-point Energies -649.256849 Eh
Sum of electronic and thermal Energies -649.243374 Eh
Sum of electronic and thermal Enthalpies -649.242430 Eh
Sum of electronic and thermal Free Energies -649.299129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5877 0.6384 -0.0072 1.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2151 -78.0157 -90.4006 -6.0487 1.6173 -0.0967

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