GENERAL INFO

Title: 000233497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.75340689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1399 0.0845 0.8022 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1774 -135.7506 -133.0933 18.5813 5.5933 -2.2076

JOB |

Energies

Energy Value Units
SCF Done: -1052.75342081 Eh
Zero-point correction 0.357834 Eh
Thermal correction to Energy 0.377481 Eh
Thermal correction to Enthalpy 0.378425 Eh
Thermal correction to Gibbs Free Energy 0.310144 Eh
Sum of electronic and zero-point Energies -1052.395587 Eh
Sum of electronic and thermal Energies -1052.375940 Eh
Sum of electronic and thermal Enthalpies -1052.374996 Eh
Sum of electronic and thermal Free Energies -1052.443277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1492 0.1130 -0.7726 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4311 -135.8821 -132.7506 -18.7415 4.1989 1.8566

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