GENERAL INFO

Title: 000288816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.350525449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8717 2.2474 0.3489 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5234 -85.1658 -90.9089 0.8763 0.1377 0.1315

JOB |

Energies

Energy Value Units
SCF Done: -653.350543210 Eh
Zero-point correction 0.233997 Eh
Thermal correction to Energy 0.247343 Eh
Thermal correction to Enthalpy 0.248288 Eh
Thermal correction to Gibbs Free Energy 0.194753 Eh
Sum of electronic and zero-point Energies -653.116546 Eh
Sum of electronic and thermal Energies -653.103200 Eh
Sum of electronic and thermal Enthalpies -653.102256 Eh
Sum of electronic and thermal Free Energies -653.155790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2313 1.9209 -0.0425 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0195 -85.9029 -90.8452 0.2923 -0.1188 0.0359

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