GENERAL INFO

Title: 000006757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1301.90683116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 0.3303 2.0645 2.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3568 -143.9945 -172.1029 -1.0309 12.0481 -5.1874

JOB |

Energies

Energy Value Units
SCF Done: -1301.90677851 Eh
Zero-point correction 0.468532 Eh
Thermal correction to Energy 0.496173 Eh
Thermal correction to Enthalpy 0.497117 Eh
Thermal correction to Gibbs Free Energy 0.405593 Eh
Sum of electronic and zero-point Energies -1301.438247 Eh
Sum of electronic and thermal Energies -1301.410605 Eh
Sum of electronic and thermal Enthalpies -1301.409661 Eh
Sum of electronic and thermal Free Energies -1301.501185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1559 0.3600 -1.9906 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4987 -144.8178 -170.5204 1.4456 13.0289 5.9156

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