GENERAL INFO

Title: 000213848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O2
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: -622.467262209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5447 0.7832 3.3425 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6023 -91.2618 -89.3453 2.0093 3.7222 -6.6744

JOB |

Energies

Energy Value Units
SCF Done: -622.467263945 Eh
Zero-point correction 0.359322 Eh
Thermal correction to Energy 0.378389 Eh
Thermal correction to Enthalpy 0.379333 Eh
Thermal correction to Gibbs Free Energy 0.311513 Eh
Sum of electronic and zero-point Energies -622.107942 Eh
Sum of electronic and thermal Energies -622.088875 Eh
Sum of electronic and thermal Enthalpies -622.087931 Eh
Sum of electronic and thermal Free Energies -622.155751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5713 -0.3752 3.3999 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6294 -89.6557 -90.9892 1.6026 -3.9312 6.7157

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