GENERAL INFO

Title: 000008754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 38 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.322732236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8436 -1.5135 -3.0130 15.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5071 -113.0422 -120.1042 -9.1871 -15.9616 2.1595

JOB |

Energies

Energy Value Units
SCF Done: -876.322701251 Eh
Zero-point correction 0.547809 Eh
Thermal correction to Energy 0.574140 Eh
Thermal correction to Enthalpy 0.575084 Eh
Thermal correction to Gibbs Free Energy 0.486618 Eh
Sum of electronic and zero-point Energies -875.774893 Eh
Sum of electronic and thermal Energies -875.748561 Eh
Sum of electronic and thermal Enthalpies -875.747617 Eh
Sum of electronic and thermal Free Energies -875.836083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2636 -1.3744 2.9102 15.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0595 -112.9219 -120.2508 9.0959 -15.7620 -1.8626

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