GENERAL INFO

Title: 000156607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1132.44869417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3621 -2.2448 -0.5996 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8068 -153.4434 -128.5148 -12.2006 -2.6861 -3.3251

JOB |

Energies

Energy Value Units
SCF Done: -1132.44886165 Eh
Zero-point correction 0.433093 Eh
Thermal correction to Energy 0.458886 Eh
Thermal correction to Enthalpy 0.459831 Eh
Thermal correction to Gibbs Free Energy 0.375790 Eh
Sum of electronic and zero-point Energies -1132.015769 Eh
Sum of electronic and thermal Energies -1131.989975 Eh
Sum of electronic and thermal Enthalpies -1131.989031 Eh
Sum of electronic and thermal Free Energies -1132.073071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5821 -1.2602 1.8982 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9610 -138.0602 -141.6862 5.3850 -11.1906 11.2857

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