GENERAL INFO

Title: 000283230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.459251117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 1.4916 0.0015 1.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6479 -86.8754 -95.4535 -0.0115 3.0240 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -729.459208348 Eh
Zero-point correction 0.248247 Eh
Thermal correction to Energy 0.262297 Eh
Thermal correction to Enthalpy 0.263241 Eh
Thermal correction to Gibbs Free Energy 0.204516 Eh
Sum of electronic and zero-point Energies -729.210962 Eh
Sum of electronic and thermal Energies -729.196911 Eh
Sum of electronic and thermal Enthalpies -729.195967 Eh
Sum of electronic and thermal Free Energies -729.254693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 1.4915 0.0022 1.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0975 -87.0872 -96.0041 -0.0215 2.7012 0.0077

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