GENERAL INFO

Title: 000055340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -979.791161421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5174 0.0414 -1.2291 1.3342

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9516 -132.3384 -130.4214 3.7624 -1.5891 -2.1985

JOB |

Energies

Energy Value Units
SCF Done: -979.791093279 Eh
Zero-point correction 0.380484 Eh
Thermal correction to Energy 0.402799 Eh
Thermal correction to Enthalpy 0.403743 Eh
Thermal correction to Gibbs Free Energy 0.324675 Eh
Sum of electronic and zero-point Energies -979.410609 Eh
Sum of electronic and thermal Energies -979.388295 Eh
Sum of electronic and thermal Enthalpies -979.387351 Eh
Sum of electronic and thermal Free Energies -979.466418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5505 0.2634 1.1867 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7886 -133.4741 -129.4173 -3.1037 2.5139 -1.3143

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