GENERAL INFO

Title: 000087014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -802.259421573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2657 -0.8900 -0.7150 1.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4870 -112.3051 -102.2483 0.1042 -3.7041 0.8246

JOB |

Energies

Energy Value Units
SCF Done: -802.259396014 Eh
Zero-point correction 0.208143 Eh
Thermal correction to Energy 0.222285 Eh
Thermal correction to Enthalpy 0.223229 Eh
Thermal correction to Gibbs Free Energy 0.166597 Eh
Sum of electronic and zero-point Energies -802.051253 Eh
Sum of electronic and thermal Energies -802.037111 Eh
Sum of electronic and thermal Enthalpies -802.036167 Eh
Sum of electronic and thermal Free Energies -802.092799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2728 -0.7890 0.8144 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2172 -112.3916 -102.1911 -0.3573 -3.5658 0.3155

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