GENERAL INFO

Title: 000055908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 3
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: -1165.57083877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9788 4.2940 1.9559 5.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4820 -151.7301 -159.1461 -26.0775 -18.3086 2.1735

JOB |

Energies

Energy Value Units
SCF Done: -1165.57078839 Eh
Zero-point correction 0.415870 Eh
Thermal correction to Energy 0.442165 Eh
Thermal correction to Enthalpy 0.443110 Eh
Thermal correction to Gibbs Free Energy 0.356586 Eh
Sum of electronic and zero-point Energies -1165.154918 Eh
Sum of electronic and thermal Energies -1165.128623 Eh
Sum of electronic and thermal Enthalpies -1165.127679 Eh
Sum of electronic and thermal Free Energies -1165.214202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0180 -4.0808 -2.3180 5.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2905 -152.0198 -156.7053 -31.5015 -9.5380 4.4109

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