GENERAL INFO

Title: 000095472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -841.453784654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5065 3.3328 -0.2669 4.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8413 -104.9884 -114.7816 -4.5633 -0.1404 -0.8558

JOB |

Energies

Energy Value Units
SCF Done: -841.453780951 Eh
Zero-point correction 0.234496 Eh
Thermal correction to Energy 0.249423 Eh
Thermal correction to Enthalpy 0.250367 Eh
Thermal correction to Gibbs Free Energy 0.189622 Eh
Sum of electronic and zero-point Energies -841.219285 Eh
Sum of electronic and thermal Energies -841.204358 Eh
Sum of electronic and thermal Enthalpies -841.203414 Eh
Sum of electronic and thermal Free Energies -841.264159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5411 3.3173 0.0013 4.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3506 -105.0227 -114.8606 -5.0977 -0.2386 -0.3262

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