GENERAL INFO

Title: 000186126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.643616240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4273 -5.2867 -0.0785 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0433 -103.0179 -107.2681 8.9145 -0.2024 -1.0385

JOB |

Energies

Energy Value Units
SCF Done: -804.643640849 Eh
Zero-point correction 0.250360 Eh
Thermal correction to Energy 0.266660 Eh
Thermal correction to Enthalpy 0.267605 Eh
Thermal correction to Gibbs Free Energy 0.206631 Eh
Sum of electronic and zero-point Energies -804.393281 Eh
Sum of electronic and thermal Energies -804.376981 Eh
Sum of electronic and thermal Enthalpies -804.376036 Eh
Sum of electronic and thermal Free Energies -804.437010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2582 -5.3613 0.0694 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0146 -103.5503 -107.2615 -8.2032 -0.2774 1.1179

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