GENERAL INFO

Title: 000231414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.680681572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6452 0.4017 0.8539 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2774 -81.8497 -92.0611 -0.4912 -2.9013 -0.2016

JOB |

Energies

Energy Value Units
SCF Done: -618.680541645 Eh
Zero-point correction 0.280410 Eh
Thermal correction to Energy 0.295164 Eh
Thermal correction to Enthalpy 0.296108 Eh
Thermal correction to Gibbs Free Energy 0.239931 Eh
Sum of electronic and zero-point Energies -618.400132 Eh
Sum of electronic and thermal Energies -618.385378 Eh
Sum of electronic and thermal Enthalpies -618.384433 Eh
Sum of electronic and thermal Free Energies -618.440611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6840 -0.0145 -0.8264 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6908 -82.1490 -92.0090 -2.2639 -2.7801 -0.1720

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