GENERAL INFO

Title: 000259164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.763578603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.5935 0.0001 4.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1702 -112.7359 -134.7102 -0.0005 3.7382 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -957.763601510 Eh
Zero-point correction 0.365803 Eh
Thermal correction to Energy 0.385743 Eh
Thermal correction to Enthalpy 0.386687 Eh
Thermal correction to Gibbs Free Energy 0.317108 Eh
Sum of electronic and zero-point Energies -957.397798 Eh
Sum of electronic and thermal Energies -957.377859 Eh
Sum of electronic and thermal Enthalpies -957.376914 Eh
Sum of electronic and thermal Free Energies -957.446493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5933 0.0000 4.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3737 -114.7074 -134.5069 0.0000 -3.8286 0.0000

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