GENERAL INFO

Title: 000022541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19055
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: -390.330166359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -0.3408 -1.3083 1.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6939 -59.0703 -60.2557 0.1404 -0.0888 -0.3967

JOB |

Energies

Energy Value Units
SCF Done: -390.330204348 Eh
Zero-point correction 0.243047 Eh
Thermal correction to Energy 0.255298 Eh
Thermal correction to Enthalpy 0.256242 Eh
Thermal correction to Gibbs Free Energy 0.207051 Eh
Sum of electronic and zero-point Energies -390.087157 Eh
Sum of electronic and thermal Energies -390.074906 Eh
Sum of electronic and thermal Enthalpies -390.073962 Eh
Sum of electronic and thermal Free Energies -390.123153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0026 -1.3517 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6946 -58.9491 -60.5738 0.1816 -0.0009 -0.0001

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