GENERAL INFO

Title: 000088674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2
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: -462.577811396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5821 0.1945 -0.1088 4.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8397 -66.6503 -69.1226 0.1178 -1.8003 0.3661

JOB |

Energies

Energy Value Units
SCF Done: -462.577808004 Eh
Zero-point correction 0.255992 Eh
Thermal correction to Energy 0.270232 Eh
Thermal correction to Enthalpy 0.271176 Eh
Thermal correction to Gibbs Free Energy 0.213394 Eh
Sum of electronic and zero-point Energies -462.321816 Eh
Sum of electronic and thermal Energies -462.307576 Eh
Sum of electronic and thermal Enthalpies -462.306632 Eh
Sum of electronic and thermal Free Energies -462.364414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5847 -0.1364 -0.0895 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2601 -66.6562 -69.3278 -0.4163 2.9026 0.4020

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