GENERAL INFO

Title: 000045310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1093.00284834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9070 1.5510 4.4233 5.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4446 -134.5802 -150.6471 -1.4677 2.7372 -0.5381

JOB |

Energies

Energy Value Units
SCF Done: -1093.00284693 Eh
Zero-point correction 0.393618 Eh
Thermal correction to Energy 0.415417 Eh
Thermal correction to Enthalpy 0.416362 Eh
Thermal correction to Gibbs Free Energy 0.340651 Eh
Sum of electronic and zero-point Energies -1092.609229 Eh
Sum of electronic and thermal Energies -1092.587430 Eh
Sum of electronic and thermal Enthalpies -1092.586485 Eh
Sum of electronic and thermal Free Energies -1092.662196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9397 -1.2741 -4.4895 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9836 -134.8765 -150.6742 2.8111 -1.8442 -0.0863

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