GENERAL INFO

Title: 000231872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O
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: -429.582425536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 -0.8738 1.5150 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8778 -62.2914 -70.0494 0.6579 -0.6955 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -429.582341229 Eh
Zero-point correction 0.272354 Eh
Thermal correction to Energy 0.285844 Eh
Thermal correction to Enthalpy 0.286788 Eh
Thermal correction to Gibbs Free Energy 0.234418 Eh
Sum of electronic and zero-point Energies -429.309987 Eh
Sum of electronic and thermal Energies -429.296497 Eh
Sum of electronic and thermal Enthalpies -429.295553 Eh
Sum of electronic and thermal Free Energies -429.347923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 -1.0667 -1.3919 1.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8276 -62.8014 -69.6696 -0.7396 -0.4784 -2.2116

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