GENERAL INFO

Title: 000075879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1185.44169503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.8826 -0.0024 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7935 -167.0374 -158.0520 -0.0020 -15.6978 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1185.44167800 Eh
Zero-point correction 0.409234 Eh
Thermal correction to Energy 0.432925 Eh
Thermal correction to Enthalpy 0.433870 Eh
Thermal correction to Gibbs Free Energy 0.354326 Eh
Sum of electronic and zero-point Energies -1185.032444 Eh
Sum of electronic and thermal Energies -1185.008753 Eh
Sum of electronic and thermal Enthalpies -1185.007808 Eh
Sum of electronic and thermal Free Energies -1185.087352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 0.0057 -0.8825 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4611 -158.3849 -166.2888 14.9078 0.0263 0.0332

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