GENERAL INFO

Title: 000158892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96901
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: -1131.02947689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 1.8820 3.1285 3.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4956 -139.6758 -169.4906 0.0606 -5.8944 -6.4592

JOB |

Energies

Energy Value Units
SCF Done: -1131.02934945 Eh
Zero-point correction 0.390914 Eh
Thermal correction to Energy 0.416084 Eh
Thermal correction to Enthalpy 0.417028 Eh
Thermal correction to Gibbs Free Energy 0.333114 Eh
Sum of electronic and zero-point Energies -1130.638435 Eh
Sum of electronic and thermal Energies -1130.613266 Eh
Sum of electronic and thermal Enthalpies -1130.612322 Eh
Sum of electronic and thermal Free Energies -1130.696235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7579 2.7692 -2.7761 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2927 -145.0684 -165.5670 0.4331 -0.9081 13.2359

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