GENERAL INFO

Title: 000025861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.420093079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 4.0187 4.6033 6.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0462 -101.2933 -98.3315 -1.6378 0.1559 11.3466

JOB |

Energies

Energy Value Units
SCF Done: -803.420058397 Eh
Zero-point correction 0.227634 Eh
Thermal correction to Energy 0.243301 Eh
Thermal correction to Enthalpy 0.244245 Eh
Thermal correction to Gibbs Free Energy 0.182131 Eh
Sum of electronic and zero-point Energies -803.192424 Eh
Sum of electronic and thermal Energies -803.176758 Eh
Sum of electronic and thermal Enthalpies -803.175814 Eh
Sum of electronic and thermal Free Energies -803.237927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 -6.1160 -0.1048 6.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0350 -88.7920 -111.3353 -1.4497 0.0664 -0.2517

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