GENERAL INFO

Title: 000263107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167907
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: -522.674898778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 -0.0381 -0.7101 0.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6235 -81.7247 -78.9785 0.5774 1.0933 -1.6598

JOB |

Energies

Energy Value Units
SCF Done: -522.674906796 Eh
Zero-point correction 0.281132 Eh
Thermal correction to Energy 0.295032 Eh
Thermal correction to Enthalpy 0.295976 Eh
Thermal correction to Gibbs Free Energy 0.241523 Eh
Sum of electronic and zero-point Energies -522.393775 Eh
Sum of electronic and thermal Energies -522.379875 Eh
Sum of electronic and thermal Enthalpies -522.378931 Eh
Sum of electronic and thermal Free Energies -522.433384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6700 -0.0620 -0.7104 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7837 -82.0113 -78.7314 0.3345 0.9052 -1.4536

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