GENERAL INFO

Title: 000061017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.468166199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1783 -0.8277 0.7009 1.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9933 -63.5754 -58.3331 0.9311 -1.3310 1.6887

JOB |

Energies

Energy Value Units
SCF Done: -370.468177822 Eh
Zero-point correction 0.256469 Eh
Thermal correction to Energy 0.268668 Eh
Thermal correction to Enthalpy 0.269612 Eh
Thermal correction to Gibbs Free Energy 0.220575 Eh
Sum of electronic and zero-point Energies -370.211709 Eh
Sum of electronic and thermal Energies -370.199510 Eh
Sum of electronic and thermal Enthalpies -370.198566 Eh
Sum of electronic and thermal Free Energies -370.247603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1550 0.9072 0.6012 1.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0397 -63.8383 -58.0642 1.2652 1.2552 -1.0518

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