GENERAL INFO

Title: 000080671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50503
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: -804.590347391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8726 4.8059 0.8792 5.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5711 -87.9968 -110.4904 -20.9419 1.1912 1.6675

JOB |

Energies

Energy Value Units
SCF Done: -804.590353320 Eh
Zero-point correction 0.249622 Eh
Thermal correction to Energy 0.265245 Eh
Thermal correction to Enthalpy 0.266189 Eh
Thermal correction to Gibbs Free Energy 0.205215 Eh
Sum of electronic and zero-point Energies -804.340731 Eh
Sum of electronic and thermal Energies -804.325108 Eh
Sum of electronic and thermal Enthalpies -804.324164 Eh
Sum of electronic and thermal Free Energies -804.385138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0111 4.6931 1.0147 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5330 -87.0685 -110.5096 -19.7578 0.6221 1.4473

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