GENERAL INFO

Title: 000243265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.412317179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0699 -0.1099 3.4763 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3097 -93.9941 -101.1251 2.7324 -0.2099 0.0753

JOB |

Energies

Energy Value Units
SCF Done: -691.412296475 Eh
Zero-point correction 0.241254 Eh
Thermal correction to Energy 0.255853 Eh
Thermal correction to Enthalpy 0.256797 Eh
Thermal correction to Gibbs Free Energy 0.199092 Eh
Sum of electronic and zero-point Energies -691.171042 Eh
Sum of electronic and thermal Energies -691.156444 Eh
Sum of electronic and thermal Enthalpies -691.155500 Eh
Sum of electronic and thermal Free Energies -691.213204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -3.4786 -0.0008 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4059 -100.0902 -92.8938 -0.0047 3.8338 -0.0072

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