GENERAL INFO

Title: 000036292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23875
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: -390.331974141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5453 0.7903 1.0748 1.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3101 -59.2524 -59.1462 -1.3588 0.1606 -0.0598

JOB |

Energies

Energy Value Units
SCF Done: -390.331952346 Eh
Zero-point correction 0.243391 Eh
Thermal correction to Energy 0.255929 Eh
Thermal correction to Enthalpy 0.256873 Eh
Thermal correction to Gibbs Free Energy 0.204987 Eh
Sum of electronic and zero-point Energies -390.088562 Eh
Sum of electronic and thermal Energies -390.076023 Eh
Sum of electronic and thermal Enthalpies -390.075079 Eh
Sum of electronic and thermal Free Energies -390.126966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5140 0.7019 1.1487 1.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2001 -59.4195 -59.2000 -1.2553 0.0060 -0.1299

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