GENERAL INFO

Title: 000110758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -616.245244147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3553 -2.9985 0.3160 3.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7645 -88.9832 -88.2279 1.2135 -0.3898 -0.2144

JOB |

Energies

Energy Value Units
SCF Done: -616.245183804 Eh
Zero-point correction 0.238852 Eh
Thermal correction to Energy 0.250773 Eh
Thermal correction to Enthalpy 0.251717 Eh
Thermal correction to Gibbs Free Energy 0.199414 Eh
Sum of electronic and zero-point Energies -616.006332 Eh
Sum of electronic and thermal Energies -615.994411 Eh
Sum of electronic and thermal Enthalpies -615.993467 Eh
Sum of electronic and thermal Free Energies -616.045769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3272 -3.0268 0.0729 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6328 -88.8540 -88.2953 -1.0051 -0.2591 0.5095

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