GENERAL INFO

Title: 000041452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1247.85083722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3645 -1.6053 -1.4345 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1759 -160.6198 -169.4431 -9.8940 13.7332 4.6452

JOB |

Energies

Energy Value Units
SCF Done: -1247.85074862 Eh
Zero-point correction 0.470894 Eh
Thermal correction to Energy 0.499079 Eh
Thermal correction to Enthalpy 0.500023 Eh
Thermal correction to Gibbs Free Energy 0.409436 Eh
Sum of electronic and zero-point Energies -1247.379854 Eh
Sum of electronic and thermal Energies -1247.351670 Eh
Sum of electronic and thermal Enthalpies -1247.350726 Eh
Sum of electronic and thermal Free Energies -1247.441313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4295 1.3772 -1.5168 3.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1873 -161.9169 -170.0306 -8.4152 -12.9207 -5.7586

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