GENERAL INFO

Title: 000214394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.428624694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8914 -0.4534 -0.1659 1.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7858 -95.4673 -94.5444 1.6005 0.0945 1.2732

JOB |

Energies

Energy Value Units
SCF Done: -640.428639562 Eh
Zero-point correction 0.364490 Eh
Thermal correction to Energy 0.383046 Eh
Thermal correction to Enthalpy 0.383990 Eh
Thermal correction to Gibbs Free Energy 0.315125 Eh
Sum of electronic and zero-point Energies -640.064150 Eh
Sum of electronic and thermal Energies -640.045594 Eh
Sum of electronic and thermal Enthalpies -640.044649 Eh
Sum of electronic and thermal Free Energies -640.113515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9014 -0.4221 0.1924 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5020 -95.7017 -94.5526 -1.7606 -0.1316 -1.2973

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