GENERAL INFO

Title: 000298728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187272
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: -804.633181989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8781 0.2177 0.1438 0.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4243 -101.0602 -98.4868 -1.9672 -0.5384 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -804.633110287 Eh
Zero-point correction 0.250719 Eh
Thermal correction to Energy 0.266776 Eh
Thermal correction to Enthalpy 0.267721 Eh
Thermal correction to Gibbs Free Energy 0.203510 Eh
Sum of electronic and zero-point Energies -804.382391 Eh
Sum of electronic and thermal Energies -804.366334 Eh
Sum of electronic and thermal Enthalpies -804.365390 Eh
Sum of electronic and thermal Free Energies -804.429600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8791 -0.1037 0.2348 0.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5321 -99.6357 -99.8836 -1.3322 1.5824 1.4488

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