GENERAL INFO

Title: 000201103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.785671089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5866 0.3117 -0.4618 4.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4257 -78.7172 -100.1492 10.0619 1.2995 -0.9850

JOB |

Energies

Energy Value Units
SCF Done: -688.785657184 Eh
Zero-point correction 0.265956 Eh
Thermal correction to Energy 0.280532 Eh
Thermal correction to Enthalpy 0.281476 Eh
Thermal correction to Gibbs Free Energy 0.225029 Eh
Sum of electronic and zero-point Energies -688.519701 Eh
Sum of electronic and thermal Energies -688.505125 Eh
Sum of electronic and thermal Enthalpies -688.504181 Eh
Sum of electronic and thermal Free Energies -688.560629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5684 0.4938 0.4805 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1722 -79.5482 -100.1420 -10.5689 1.4491 0.7792

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