GENERAL INFO

Title: 000195140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
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: -1211.95679231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7267 0.9040 -1.5856 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6435 -154.8875 -167.1924 -0.8092 5.8153 -4.1423

JOB |

Energies

Energy Value Units
SCF Done: -1211.95663036 Eh
Zero-point correction 0.498131 Eh
Thermal correction to Energy 0.524152 Eh
Thermal correction to Enthalpy 0.525096 Eh
Thermal correction to Gibbs Free Energy 0.436887 Eh
Sum of electronic and zero-point Energies -1211.458499 Eh
Sum of electronic and thermal Energies -1211.432479 Eh
Sum of electronic and thermal Enthalpies -1211.431535 Eh
Sum of electronic and thermal Free Energies -1211.519743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7329 1.1443 -1.4143 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6889 -153.7896 -168.3038 -1.4325 4.9712 -2.1879

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