GENERAL INFO

Title: 000093073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.999380703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7987 2.7522 -0.8538 3.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3569 -67.3221 -60.2570 4.7468 -0.9459 1.9860

JOB |

Energies

Energy Value Units
SCF Done: -425.999351918 Eh
Zero-point correction 0.209417 Eh
Thermal correction to Energy 0.218895 Eh
Thermal correction to Enthalpy 0.219840 Eh
Thermal correction to Gibbs Free Energy 0.175675 Eh
Sum of electronic and zero-point Energies -425.789935 Eh
Sum of electronic and thermal Energies -425.780457 Eh
Sum of electronic and thermal Enthalpies -425.779512 Eh
Sum of electronic and thermal Free Energies -425.823677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6857 -2.8262 0.8429 3.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8765 -67.9455 -60.2169 -4.4306 0.8274 1.9733

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