GENERAL INFO

Title: 000072095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.129826775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0259 -2.6844 -0.9828 3.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9029 -106.5462 -110.9649 -7.2901 7.1143 1.5060

JOB |

Energies

Energy Value Units
SCF Done: -803.129801350 Eh
Zero-point correction 0.292739 Eh
Thermal correction to Energy 0.312345 Eh
Thermal correction to Enthalpy 0.313289 Eh
Thermal correction to Gibbs Free Energy 0.241872 Eh
Sum of electronic and zero-point Energies -802.837063 Eh
Sum of electronic and thermal Energies -802.817457 Eh
Sum of electronic and thermal Enthalpies -802.816513 Eh
Sum of electronic and thermal Free Energies -802.887929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1466 2.5379 1.1075 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2986 -105.7781 -110.7093 8.8218 -7.0769 1.5073

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