GENERAL INFO

Title: 000239563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153856
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: -729.460210336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.0858 -1.7840 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1520 -99.6491 -96.5200 0.8614 -0.9298 3.2602

JOB |

Energies

Energy Value Units
SCF Done: -729.460163078 Eh
Zero-point correction 0.248937 Eh
Thermal correction to Energy 0.262783 Eh
Thermal correction to Enthalpy 0.263727 Eh
Thermal correction to Gibbs Free Energy 0.205058 Eh
Sum of electronic and zero-point Energies -729.211226 Eh
Sum of electronic and thermal Energies -729.197380 Eh
Sum of electronic and thermal Enthalpies -729.196436 Eh
Sum of electronic and thermal Free Energies -729.255105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2160 0.9016 1.5745 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3502 -95.5909 -100.0414 1.3506 1.2283 3.2597

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