GENERAL INFO

Title: 000071754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 4
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: -1053.94259254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1152 -1.7522 1.7755 3.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0492 -115.9548 -132.2376 -6.4652 15.2182 5.2768

JOB |

Energies

Energy Value Units
SCF Done: -1053.94252312 Eh
Zero-point correction 0.374871 Eh
Thermal correction to Energy 0.398233 Eh
Thermal correction to Enthalpy 0.399177 Eh
Thermal correction to Gibbs Free Energy 0.318487 Eh
Sum of electronic and zero-point Energies -1053.567652 Eh
Sum of electronic and thermal Energies -1053.544290 Eh
Sum of electronic and thermal Enthalpies -1053.543346 Eh
Sum of electronic and thermal Free Energies -1053.624036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1280 -1.9580 -1.5186 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0793 -117.2921 -130.1834 9.0259 13.4694 -6.4071

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