GENERAL INFO

Title: 000294678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.157342360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -4.1509 -0.0060 4.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6890 -108.2977 -103.2881 0.0060 15.8436 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -764.157362151 Eh
Zero-point correction 0.199007 Eh
Thermal correction to Energy 0.213322 Eh
Thermal correction to Enthalpy 0.214266 Eh
Thermal correction to Gibbs Free Energy 0.155901 Eh
Sum of electronic and zero-point Energies -763.958355 Eh
Sum of electronic and thermal Energies -763.944040 Eh
Sum of electronic and thermal Enthalpies -763.943096 Eh
Sum of electronic and thermal Free Energies -764.001461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -4.1507 0.0048 4.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6651 -107.4929 -104.3108 -0.0051 14.7186 -0.0039

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