GENERAL INFO

Title: 000122105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 4
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: -1184.28156060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -5.0758 -1.0741 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6472 -167.0398 -151.7610 0.0310 -0.0116 -1.2263

JOB |

Energies

Energy Value Units
SCF Done: -1184.28156997 Eh
Zero-point correction 0.383315 Eh
Thermal correction to Energy 0.408551 Eh
Thermal correction to Enthalpy 0.409496 Eh
Thermal correction to Gibbs Free Energy 0.327985 Eh
Sum of electronic and zero-point Energies -1183.898255 Eh
Sum of electronic and thermal Energies -1183.873019 Eh
Sum of electronic and thermal Enthalpies -1183.872074 Eh
Sum of electronic and thermal Free Energies -1183.953585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.0944 -0.9826 5.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6473 -168.4961 -151.7765 0.0020 0.0093 1.2286

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