GENERAL INFO

Title: 000044595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28653
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: -370.463848620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9704 -0.0045 0.3507 1.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5139 -58.1911 -60.9799 -1.0537 -1.8568 -0.2138

JOB |

Energies

Energy Value Units
SCF Done: -370.463860862 Eh
Zero-point correction 0.256611 Eh
Thermal correction to Energy 0.269229 Eh
Thermal correction to Enthalpy 0.270173 Eh
Thermal correction to Gibbs Free Energy 0.218347 Eh
Sum of electronic and zero-point Energies -370.207250 Eh
Sum of electronic and thermal Energies -370.194632 Eh
Sum of electronic and thermal Enthalpies -370.193688 Eh
Sum of electronic and thermal Free Energies -370.245514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9723 0.0446 0.3422 1.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6353 -58.0999 -60.9539 -1.0591 1.8893 0.1508

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