GENERAL INFO

Title: 000037965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 2 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: -1153.10304197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7749 -0.4417 1.2011 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9129 -150.4464 -158.8954 11.3688 -7.4010 -1.4528

JOB |

Energies

Energy Value Units
SCF Done: -1153.10304821 Eh
Zero-point correction 0.499385 Eh
Thermal correction to Energy 0.526169 Eh
Thermal correction to Enthalpy 0.527113 Eh
Thermal correction to Gibbs Free Energy 0.438137 Eh
Sum of electronic and zero-point Energies -1152.603663 Eh
Sum of electronic and thermal Energies -1152.576879 Eh
Sum of electronic and thermal Enthalpies -1152.575935 Eh
Sum of electronic and thermal Free Energies -1152.664912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7744 -0.4840 1.1850 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6070 -150.7320 -158.9926 11.2680 -7.0562 -1.0723

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