GENERAL INFO

Title: 000096476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64265
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: -390.334468942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 -0.9347 0.7945 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9498 -59.8440 -58.6470 0.5279 3.6624 1.5326

JOB |

Energies

Energy Value Units
SCF Done: -390.334457319 Eh
Zero-point correction 0.244699 Eh
Thermal correction to Energy 0.257080 Eh
Thermal correction to Enthalpy 0.258024 Eh
Thermal correction to Gibbs Free Energy 0.205912 Eh
Sum of electronic and zero-point Energies -390.089759 Eh
Sum of electronic and thermal Energies -390.077378 Eh
Sum of electronic and thermal Enthalpies -390.076433 Eh
Sum of electronic and thermal Free Energies -390.128546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3181 -0.9942 0.7435 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1279 -60.0182 -58.3240 0.2054 3.7641 1.4148

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