GENERAL INFO

Title: 000118278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 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: -1189.90815550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2346 0.4974 0.4307 0.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3816 -174.8959 -156.2930 -4.6836 -12.3265 -8.4775

JOB |

Energies

Energy Value Units
SCF Done: -1189.90811506 Eh
Zero-point correction 0.480860 Eh
Thermal correction to Energy 0.506827 Eh
Thermal correction to Enthalpy 0.507771 Eh
Thermal correction to Gibbs Free Energy 0.421351 Eh
Sum of electronic and zero-point Energies -1189.427255 Eh
Sum of electronic and thermal Energies -1189.401288 Eh
Sum of electronic and thermal Enthalpies -1189.400344 Eh
Sum of electronic and thermal Free Energies -1189.486764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 0.5614 -0.3728 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4814 -175.5099 -154.5834 6.3991 -12.1784 5.1387

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