GENERAL INFO

Title: 000061369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 3
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: -766.598745967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0695 -0.3121 0.2648 2.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1209 -104.5989 -105.1111 0.8939 -1.3647 3.6696

JOB |

Energies

Energy Value Units
SCF Done: -766.598683338 Eh
Zero-point correction 0.243584 Eh
Thermal correction to Energy 0.258964 Eh
Thermal correction to Enthalpy 0.259909 Eh
Thermal correction to Gibbs Free Energy 0.201920 Eh
Sum of electronic and zero-point Energies -766.355099 Eh
Sum of electronic and thermal Energies -766.339719 Eh
Sum of electronic and thermal Enthalpies -766.338775 Eh
Sum of electronic and thermal Free Energies -766.396764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0562 -0.4720 0.0165 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5596 -108.6141 -101.1772 0.6243 0.0256 -0.0190

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