GENERAL INFO

Title: 000193451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -618.589249561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8142 -2.3726 -1.1729 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6378 -88.1804 -87.2499 5.7018 3.2111 -3.4950

JOB |

Energies

Energy Value Units
SCF Done: -618.589254775 Eh
Zero-point correction 0.279801 Eh
Thermal correction to Energy 0.294465 Eh
Thermal correction to Enthalpy 0.295409 Eh
Thermal correction to Gibbs Free Energy 0.239486 Eh
Sum of electronic and zero-point Energies -618.309454 Eh
Sum of electronic and thermal Energies -618.294790 Eh
Sum of electronic and thermal Enthalpies -618.293845 Eh
Sum of electronic and thermal Free Energies -618.349769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9983 2.1415 1.1622 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2931 -87.3763 -87.2882 -4.2273 -3.4051 -3.2596

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