GENERAL INFO

Title: 000027710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1055.93802477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0559 -3.3388 0.5765 3.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3932 -145.9689 -147.9931 -6.5668 -2.1074 6.6622

JOB |

Energies

Energy Value Units
SCF Done: -1055.93792123 Eh
Zero-point correction 0.395076 Eh
Thermal correction to Energy 0.416742 Eh
Thermal correction to Enthalpy 0.417686 Eh
Thermal correction to Gibbs Free Energy 0.342898 Eh
Sum of electronic and zero-point Energies -1055.542845 Eh
Sum of electronic and thermal Energies -1055.521179 Eh
Sum of electronic and thermal Enthalpies -1055.520235 Eh
Sum of electronic and thermal Free Energies -1055.595023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -3.1773 1.1618 3.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1427 -143.3077 -150.3177 -6.4242 -1.2136 5.9938

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