GENERAL INFO

Title: 000230518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140740
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: -729.500257814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1268 -2.6892 -0.0596 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9113 -101.6832 -95.4979 1.6591 0.3556 0.1174

JOB |

Energies

Energy Value Units
SCF Done: -729.500256564 Eh
Zero-point correction 0.246429 Eh
Thermal correction to Energy 0.261024 Eh
Thermal correction to Enthalpy 0.261968 Eh
Thermal correction to Gibbs Free Energy 0.201674 Eh
Sum of electronic and zero-point Energies -729.253827 Eh
Sum of electronic and thermal Energies -729.239233 Eh
Sum of electronic and thermal Enthalpies -729.238288 Eh
Sum of electronic and thermal Free Energies -729.298583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1827 -2.6860 0.0625 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8674 -101.8046 -95.4971 -1.0435 0.3723 -0.1077

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