GENERAL INFO

Title: 000145481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.351551228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0557 1.3708 1.2527 3.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0084 -79.6592 -75.7050 6.8231 2.1532 -1.4399

JOB |

Energies

Energy Value Units
SCF Done: -541.351498151 Eh
Zero-point correction 0.249263 Eh
Thermal correction to Energy 0.260588 Eh
Thermal correction to Enthalpy 0.261532 Eh
Thermal correction to Gibbs Free Energy 0.212356 Eh
Sum of electronic and zero-point Energies -541.102235 Eh
Sum of electronic and thermal Energies -541.090910 Eh
Sum of electronic and thermal Enthalpies -541.089966 Eh
Sum of electronic and thermal Free Energies -541.139142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1168 -1.3671 -1.0959 3.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3299 -79.7654 -75.5227 -6.9716 -1.9021 -1.1592

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