GENERAL INFO

Title: 000260639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.609513438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 6.3251 0.0197 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2255 -120.8831 -106.5141 6.3187 1.6712 0.3160

JOB |

Energies

Energy Value Units
SCF Done: -804.609525848 Eh
Zero-point correction 0.249106 Eh
Thermal correction to Energy 0.265801 Eh
Thermal correction to Enthalpy 0.266746 Eh
Thermal correction to Gibbs Free Energy 0.203809 Eh
Sum of electronic and zero-point Energies -804.360420 Eh
Sum of electronic and thermal Energies -804.343724 Eh
Sum of electronic and thermal Enthalpies -804.342780 Eh
Sum of electronic and thermal Free Energies -804.405717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2378 -6.2987 0.1141 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9741 -120.9118 -106.4822 8.2717 -1.9721 -0.1488

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