GENERAL INFO

Title: 000231130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.769443398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9105 -0.7739 2.1020 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1002 -125.9072 -131.5711 2.6623 -17.1491 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -958.769512256 Eh
Zero-point correction 0.373645 Eh
Thermal correction to Energy 0.394023 Eh
Thermal correction to Enthalpy 0.394968 Eh
Thermal correction to Gibbs Free Energy 0.322939 Eh
Sum of electronic and zero-point Energies -958.395868 Eh
Sum of electronic and thermal Energies -958.375489 Eh
Sum of electronic and thermal Enthalpies -958.374545 Eh
Sum of electronic and thermal Free Energies -958.446573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0161 -1.1036 1.7250 4.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1131 -125.6829 -129.5994 5.3806 -13.2573 -2.2463

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