GENERAL INFO

Title: 000128332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1169.40853613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9247 -2.1303 -2.7674 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2113 -148.1076 -151.6811 -2.9635 -3.3964 -3.7522

JOB |

Energies

Energy Value Units
SCF Done: -1169.40862294 Eh
Zero-point correction 0.415909 Eh
Thermal correction to Energy 0.442008 Eh
Thermal correction to Enthalpy 0.442952 Eh
Thermal correction to Gibbs Free Energy 0.355581 Eh
Sum of electronic and zero-point Energies -1168.992714 Eh
Sum of electronic and thermal Energies -1168.966615 Eh
Sum of electronic and thermal Enthalpies -1168.965670 Eh
Sum of electronic and thermal Free Energies -1169.053042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4190 2.8432 2.4090 3.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6517 -150.7203 -150.3437 2.2055 1.9222 -4.5610

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