GENERAL INFO

Title: 000146188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.393130288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8064 -5.2967 -0.1367 5.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7996 -94.8697 -100.6779 10.8904 0.2366 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -765.393120243 Eh
Zero-point correction 0.222007 Eh
Thermal correction to Energy 0.237060 Eh
Thermal correction to Enthalpy 0.238004 Eh
Thermal correction to Gibbs Free Energy 0.180135 Eh
Sum of electronic and zero-point Energies -765.171113 Eh
Sum of electronic and thermal Energies -765.156060 Eh
Sum of electronic and thermal Enthalpies -765.155116 Eh
Sum of electronic and thermal Free Energies -765.212985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6218 -5.3924 0.0009 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6902 -95.5196 -100.6763 -10.5085 0.0074 0.0010

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