GENERAL INFO

Title: 000086781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 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: -390.336020618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 1.5994 1.0648 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9618 -63.6375 -55.6646 -1.3720 -0.7945 -2.6261

JOB |

Energies

Energy Value Units
SCF Done: -390.336009357 Eh
Zero-point correction 0.244742 Eh
Thermal correction to Energy 0.257186 Eh
Thermal correction to Enthalpy 0.258130 Eh
Thermal correction to Gibbs Free Energy 0.206230 Eh
Sum of electronic and zero-point Energies -390.091268 Eh
Sum of electronic and thermal Energies -390.078824 Eh
Sum of electronic and thermal Enthalpies -390.077880 Eh
Sum of electronic and thermal Free Energies -390.129779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0397 1.5349 -1.1556 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9554 -63.3066 -56.0491 1.3225 -0.8910 3.1067

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