GENERAL INFO

Title: 000201504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.82799013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7805 1.2193 -3.9512 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6156 -144.8510 -158.3331 -4.7429 2.9288 0.1497

JOB |

Energies

Energy Value Units
SCF Done: -1114.82786100 Eh
Zero-point correction 0.474998 Eh
Thermal correction to Energy 0.501057 Eh
Thermal correction to Enthalpy 0.502001 Eh
Thermal correction to Gibbs Free Energy 0.416220 Eh
Sum of electronic and zero-point Energies -1114.352863 Eh
Sum of electronic and thermal Energies -1114.326804 Eh
Sum of electronic and thermal Enthalpies -1114.325860 Eh
Sum of electronic and thermal Free Energies -1114.411641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0063 1.0572 -3.7707 5.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0179 -145.8871 -158.7909 -2.2220 1.8352 1.6991

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