GENERAL INFO

Title: 000106943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.775387337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2884 1.3583 -0.4290 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7510 -88.1922 -84.3535 8.8642 -0.2770 1.3206

JOB |

Energies

Energy Value Units
SCF Done: -581.775321536 Eh
Zero-point correction 0.296765 Eh
Thermal correction to Energy 0.311325 Eh
Thermal correction to Enthalpy 0.312269 Eh
Thermal correction to Gibbs Free Energy 0.256176 Eh
Sum of electronic and zero-point Energies -581.478556 Eh
Sum of electronic and thermal Energies -581.463997 Eh
Sum of electronic and thermal Enthalpies -581.463052 Eh
Sum of electronic and thermal Free Energies -581.519146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2093 -1.5350 0.4321 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0125 -89.2478 -84.3374 -9.5318 0.2602 1.3736

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