GENERAL INFO

Title: 000259112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.781512180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0278 3.2248 -1.2603 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1043 -94.1056 -109.4301 2.4186 0.6340 -2.3977

JOB |

Energies

Energy Value Units
SCF Done: -800.781504811 Eh
Zero-point correction 0.250752 Eh
Thermal correction to Energy 0.267258 Eh
Thermal correction to Enthalpy 0.268202 Eh
Thermal correction to Gibbs Free Energy 0.203440 Eh
Sum of electronic and zero-point Energies -800.530753 Eh
Sum of electronic and thermal Energies -800.514247 Eh
Sum of electronic and thermal Enthalpies -800.513302 Eh
Sum of electronic and thermal Free Energies -800.578065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0084 3.1905 1.3593 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1561 -94.1533 -109.3984 -2.5011 0.3649 2.7670

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