GENERAL INFO

Title: 000137270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71128
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: -390.337657251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2610 -1.4150 0.9878 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3319 -60.5035 -60.3983 -3.6535 2.3540 1.2155

JOB |

Energies

Energy Value Units
SCF Done: -390.337671321 Eh
Zero-point correction 0.244139 Eh
Thermal correction to Energy 0.256497 Eh
Thermal correction to Enthalpy 0.257442 Eh
Thermal correction to Gibbs Free Energy 0.206785 Eh
Sum of electronic and zero-point Energies -390.093533 Eh
Sum of electronic and thermal Energies -390.081174 Eh
Sum of electronic and thermal Enthalpies -390.080230 Eh
Sum of electronic and thermal Free Energies -390.130887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 -1.4333 0.9630 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3600 -60.5478 -60.3909 -3.7275 2.3070 1.2401

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