GENERAL INFO

Title: 000142641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -444.171552584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 1.1840 0.0011 1.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4126 -70.7948 -63.1888 3.8365 0.0034 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -444.171524041 Eh
Zero-point correction 0.231249 Eh
Thermal correction to Energy 0.239451 Eh
Thermal correction to Enthalpy 0.240395 Eh
Thermal correction to Gibbs Free Energy 0.198952 Eh
Sum of electronic and zero-point Energies -443.940275 Eh
Sum of electronic and thermal Energies -443.932073 Eh
Sum of electronic and thermal Enthalpies -443.931129 Eh
Sum of electronic and thermal Free Energies -443.972572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1697 0.0000 1.1780 1.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0873 -63.1889 -71.1516 0.0001 -3.7398 0.0001

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