GENERAL INFO

Title: 000256132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O
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: -962.311079376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0853 0.8751 1.2964 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8465 -135.1174 -133.2801 -11.4935 -5.8228 -1.6609

JOB |

Energies

Energy Value Units
SCF Done: -962.311090675 Eh
Zero-point correction 0.436096 Eh
Thermal correction to Energy 0.460776 Eh
Thermal correction to Enthalpy 0.461720 Eh
Thermal correction to Gibbs Free Energy 0.379849 Eh
Sum of electronic and zero-point Energies -961.874995 Eh
Sum of electronic and thermal Energies -961.850315 Eh
Sum of electronic and thermal Enthalpies -961.849371 Eh
Sum of electronic and thermal Free Energies -961.931242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0491 0.5728 -1.5047 2.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3212 -134.3993 -134.2099 9.7148 -7.5608 2.1054

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