GENERAL INFO

Title: 000230789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140512
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: -691.425302479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3785 -0.7781 1.3693 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1562 -86.1035 -97.6170 -16.9402 3.2491 3.7598

JOB |

Energies

Energy Value Units
SCF Done: -691.425298548 Eh
Zero-point correction 0.241392 Eh
Thermal correction to Energy 0.255940 Eh
Thermal correction to Enthalpy 0.256885 Eh
Thermal correction to Gibbs Free Energy 0.199821 Eh
Sum of electronic and zero-point Energies -691.183907 Eh
Sum of electronic and thermal Energies -691.169358 Eh
Sum of electronic and thermal Enthalpies -691.168414 Eh
Sum of electronic and thermal Free Energies -691.225477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2867 1.0049 1.4428 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1032 -88.4113 -98.6775 -16.1057 -4.0324 -4.0638

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