GENERAL INFO

Title: 000232075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.818104152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 1.2922 -4.6181 4.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0924 -84.5921 -99.4475 0.2495 -0.2534 6.2861

JOB |

Energies

Energy Value Units
SCF Done: -693.818100826 Eh
Zero-point correction 0.279366 Eh
Thermal correction to Energy 0.298122 Eh
Thermal correction to Enthalpy 0.299066 Eh
Thermal correction to Gibbs Free Energy 0.231958 Eh
Sum of electronic and zero-point Energies -693.538734 Eh
Sum of electronic and thermal Energies -693.519979 Eh
Sum of electronic and thermal Enthalpies -693.519035 Eh
Sum of electronic and thermal Free Energies -693.586143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 0.6612 4.7521 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1015 -83.2404 -101.5374 -0.0280 -0.2283 -4.3277

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