GENERAL INFO

Title: 000066563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39335
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: -803.454712053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1205 1.0630 -4.3002 4.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3199 -95.4842 -109.0331 -4.1296 2.2622 3.2517

JOB |

Energies

Energy Value Units
SCF Done: -803.454690090 Eh
Zero-point correction 0.227482 Eh
Thermal correction to Energy 0.242643 Eh
Thermal correction to Enthalpy 0.243588 Eh
Thermal correction to Gibbs Free Energy 0.183360 Eh
Sum of electronic and zero-point Energies -803.227209 Eh
Sum of electronic and thermal Energies -803.212047 Eh
Sum of electronic and thermal Enthalpies -803.211102 Eh
Sum of electronic and thermal Free Energies -803.271330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 1.7679 -4.0617 4.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9459 -97.5861 -107.7621 -1.1173 -4.2062 5.5884

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