GENERAL INFO

Title: 000239104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144969
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: -804.648051284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 -0.3099 0.2141 0.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0949 -102.2691 -104.7585 9.0352 -7.4783 -6.5582

JOB |

Energies

Energy Value Units
SCF Done: -804.648019911 Eh
Zero-point correction 0.249116 Eh
Thermal correction to Energy 0.266030 Eh
Thermal correction to Enthalpy 0.266974 Eh
Thermal correction to Gibbs Free Energy 0.203068 Eh
Sum of electronic and zero-point Energies -804.398904 Eh
Sum of electronic and thermal Energies -804.381990 Eh
Sum of electronic and thermal Enthalpies -804.381046 Eh
Sum of electronic and thermal Free Energies -804.444951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 0.3746 -0.0350 0.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2638 -96.6261 -110.1852 11.8670 0.1504 -0.0008

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