GENERAL INFO

Title: 000040202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1054.94116583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8562 0.1160 1.7869 1.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9877 -134.0369 -132.1973 -0.1087 1.2242 -5.1861

JOB |

Energies

Energy Value Units
SCF Done: -1054.94119636 Eh
Zero-point correction 0.387485 Eh
Thermal correction to Energy 0.409549 Eh
Thermal correction to Enthalpy 0.410493 Eh
Thermal correction to Gibbs Free Energy 0.331417 Eh
Sum of electronic and zero-point Energies -1054.553712 Eh
Sum of electronic and thermal Energies -1054.531648 Eh
Sum of electronic and thermal Enthalpies -1054.530704 Eh
Sum of electronic and thermal Free Energies -1054.609779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 0.5103 -1.7482 1.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7278 -132.1242 -134.8357 4.4787 -1.5072 -4.8875

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