GENERAL INFO

Title: 000139550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.117518559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3253 0.5267 3.2986 4.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1508 -93.7561 -97.8670 1.9802 4.0404 -0.2444

JOB |

Energies

Energy Value Units
SCF Done: -653.117533515 Eh
Zero-point correction 0.220169 Eh
Thermal correction to Energy 0.233361 Eh
Thermal correction to Enthalpy 0.234305 Eh
Thermal correction to Gibbs Free Energy 0.179161 Eh
Sum of electronic and zero-point Energies -652.897364 Eh
Sum of electronic and thermal Energies -652.884172 Eh
Sum of electronic and thermal Enthalpies -652.883228 Eh
Sum of electronic and thermal Free Energies -652.938372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4056 -3.2599 -0.3888 4.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3042 -97.2896 -93.8016 4.6201 1.3799 -0.0396

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