GENERAL INFO

Title: 000134824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 O 6
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: -1323.26123614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6047 0.0727 -2.1416 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2038 -161.6569 -169.1489 4.8916 -12.6156 -3.6565

JOB |

Energies

Energy Value Units
SCF Done: -1323.26117529 Eh
Zero-point correction 0.488948 Eh
Thermal correction to Energy 0.519146 Eh
Thermal correction to Enthalpy 0.520090 Eh
Thermal correction to Gibbs Free Energy 0.424045 Eh
Sum of electronic and zero-point Energies -1322.772228 Eh
Sum of electronic and thermal Energies -1322.742029 Eh
Sum of electronic and thermal Enthalpies -1322.741085 Eh
Sum of electronic and thermal Free Energies -1322.837130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6129 -0.0202 2.1370 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5523 -164.0113 -169.4163 -7.3309 -12.1950 -0.1149

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