GENERAL INFO

Title: 000107235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85306
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: -390.338283587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6982 0.3053 -1.4498 1.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3542 -55.5330 -61.6057 1.7900 1.3969 -1.6363

JOB |

Energies

Energy Value Units
SCF Done: -390.338293257 Eh
Zero-point correction 0.244586 Eh
Thermal correction to Energy 0.256731 Eh
Thermal correction to Enthalpy 0.257675 Eh
Thermal correction to Gibbs Free Energy 0.208022 Eh
Sum of electronic and zero-point Energies -390.093707 Eh
Sum of electronic and thermal Energies -390.081563 Eh
Sum of electronic and thermal Enthalpies -390.080618 Eh
Sum of electronic and thermal Free Energies -390.130271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6969 -0.2938 1.4529 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3995 -55.5362 -61.6036 -1.7725 -1.4136 -1.7089

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