GENERAL INFO

Title: 000064998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1245.42825301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6305 -2.9873 -5.1402 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5714 -155.0961 -158.9625 1.7916 20.3808 -4.4199

JOB |

Energies

Energy Value Units
SCF Done: -1245.42828418 Eh
Zero-point correction 0.425053 Eh
Thermal correction to Energy 0.453279 Eh
Thermal correction to Enthalpy 0.454223 Eh
Thermal correction to Gibbs Free Energy 0.361273 Eh
Sum of electronic and zero-point Energies -1245.003231 Eh
Sum of electronic and thermal Energies -1244.975005 Eh
Sum of electronic and thermal Enthalpies -1244.974061 Eh
Sum of electronic and thermal Free Energies -1245.067011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7341 -3.1710 4.9731 6.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0368 -155.6843 -158.1243 -2.0590 19.7944 3.9174

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