GENERAL INFO

Title: 000230352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.901062635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7523 -3.5703 -1.8681 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8026 -148.2877 -121.5162 11.1502 -11.3110 -1.1135

JOB |

Energies

Energy Value Units
SCF Done: -995.901057820 Eh
Zero-point correction 0.371872 Eh
Thermal correction to Energy 0.393674 Eh
Thermal correction to Enthalpy 0.394618 Eh
Thermal correction to Gibbs Free Energy 0.316470 Eh
Sum of electronic and zero-point Energies -995.529185 Eh
Sum of electronic and thermal Energies -995.507384 Eh
Sum of electronic and thermal Enthalpies -995.506440 Eh
Sum of electronic and thermal Free Energies -995.584587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5842 -3.0189 1.8744 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4401 -153.1050 -120.9824 -10.9432 -10.4030 -1.1078

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