GENERAL INFO

Title: 000036507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -804.400602336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6033 1.9391 0.0929 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8320 -105.0236 -110.1144 7.1437 1.9758 -0.7918

JOB |

Energies

Energy Value Units
SCF Done: -804.400596723 Eh
Zero-point correction 0.319097 Eh
Thermal correction to Energy 0.337117 Eh
Thermal correction to Enthalpy 0.338061 Eh
Thermal correction to Gibbs Free Energy 0.270473 Eh
Sum of electronic and zero-point Energies -804.081500 Eh
Sum of electronic and thermal Energies -804.063480 Eh
Sum of electronic and thermal Enthalpies -804.062536 Eh
Sum of electronic and thermal Free Energies -804.130124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6030 1.9355 0.1531 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4550 -105.0656 -110.1292 7.4484 2.4574 -0.5570

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