GENERAL INFO

Title: 000112059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.654869487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2475 -0.7553 3.2773 3.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0322 -82.4387 -85.6516 2.2861 -10.0452 5.0453

JOB |

Energies

Energy Value Units
SCF Done: -617.654860686 Eh
Zero-point correction 0.276397 Eh
Thermal correction to Energy 0.289296 Eh
Thermal correction to Enthalpy 0.290240 Eh
Thermal correction to Gibbs Free Energy 0.235947 Eh
Sum of electronic and zero-point Energies -617.378463 Eh
Sum of electronic and thermal Energies -617.365565 Eh
Sum of electronic and thermal Enthalpies -617.364620 Eh
Sum of electronic and thermal Free Energies -617.418914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2946 -0.7327 3.2786 3.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2513 -82.1581 -85.7931 2.0939 -9.9469 4.4697

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