GENERAL INFO

Title: 000056513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 3
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: -1131.00619582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9253 3.3106 2.1630 4.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2921 -143.8439 -150.7685 5.3112 1.6548 0.3062

JOB |

Energies

Energy Value Units
SCF Done: -1131.00611027 Eh
Zero-point correction 0.395332 Eh
Thermal correction to Energy 0.418853 Eh
Thermal correction to Enthalpy 0.419797 Eh
Thermal correction to Gibbs Free Energy 0.339287 Eh
Sum of electronic and zero-point Energies -1130.610778 Eh
Sum of electronic and thermal Energies -1130.587257 Eh
Sum of electronic and thermal Enthalpies -1130.586313 Eh
Sum of electronic and thermal Free Energies -1130.666823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1695 -3.4740 -1.6046 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8355 -143.4785 -150.5137 -6.8312 -1.7761 -0.3219

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