GENERAL INFO

Title: 000271144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.692903922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6412 1.9151 -0.2762 3.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6408 -83.6022 -75.1872 -5.2602 1.6185 -1.0323

JOB |

Energies

Energy Value Units
SCF Done: -522.692921685 Eh
Zero-point correction 0.281303 Eh
Thermal correction to Energy 0.295499 Eh
Thermal correction to Enthalpy 0.296444 Eh
Thermal correction to Gibbs Free Energy 0.239224 Eh
Sum of electronic and zero-point Energies -522.411618 Eh
Sum of electronic and thermal Energies -522.397422 Eh
Sum of electronic and thermal Enthalpies -522.396478 Eh
Sum of electronic and thermal Free Energies -522.453698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6119 1.9644 0.1953 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4500 -83.8169 -75.2528 5.9028 1.3355 1.3919

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