GENERAL INFO

Title: 000036072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1183.06172478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 1.0805 -2.1419 2.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1060 -157.2935 -152.7302 9.1025 -1.8510 -5.9728

JOB |

Energies

Energy Value Units
SCF Done: -1183.06170479 Eh
Zero-point correction 0.361857 Eh
Thermal correction to Energy 0.385531 Eh
Thermal correction to Enthalpy 0.386475 Eh
Thermal correction to Gibbs Free Energy 0.306973 Eh
Sum of electronic and zero-point Energies -1182.699848 Eh
Sum of electronic and thermal Energies -1182.676174 Eh
Sum of electronic and thermal Enthalpies -1182.675230 Eh
Sum of electronic and thermal Free Energies -1182.754732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 -0.0709 2.3498 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1192 -162.5832 -145.8389 1.9386 -9.1377 -0.6076

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