GENERAL INFO

Title: 000012999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.107693069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4731 -1.7553 0.0317 2.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1992 -83.1380 -84.4876 8.7550 -0.2006 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -546.107693011 Eh
Zero-point correction 0.333689 Eh
Thermal correction to Energy 0.351348 Eh
Thermal correction to Enthalpy 0.352292 Eh
Thermal correction to Gibbs Free Energy 0.285301 Eh
Sum of electronic and zero-point Energies -545.774004 Eh
Sum of electronic and thermal Energies -545.756345 Eh
Sum of electronic and thermal Enthalpies -545.755401 Eh
Sum of electronic and thermal Free Energies -545.822392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4655 1.7619 -0.0087 2.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4913 -83.2533 -84.4880 -9.0464 0.0639 -0.0502

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