GENERAL INFO

Title: 000178111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 2
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: -842.488021354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8076 0.6765 1.5678 3.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2168 -124.2968 -113.7721 -7.7833 2.6538 -4.9615

JOB |

Energies

Energy Value Units
SCF Done: -842.488023804 Eh
Zero-point correction 0.323802 Eh
Thermal correction to Energy 0.342839 Eh
Thermal correction to Enthalpy 0.343783 Eh
Thermal correction to Gibbs Free Energy 0.277323 Eh
Sum of electronic and zero-point Energies -842.164222 Eh
Sum of electronic and thermal Energies -842.145185 Eh
Sum of electronic and thermal Enthalpies -842.144241 Eh
Sum of electronic and thermal Free Energies -842.210701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8225 0.5941 -1.5743 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3436 -124.7385 -113.8043 7.0198 2.6643 4.8689

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