GENERAL INFO

Title: 000170047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
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: -729.499646745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4480 -2.4430 -0.0010 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2343 -100.8786 -96.1874 3.4093 0.0098 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -729.499653561 Eh
Zero-point correction 0.246458 Eh
Thermal correction to Energy 0.261021 Eh
Thermal correction to Enthalpy 0.261965 Eh
Thermal correction to Gibbs Free Energy 0.202068 Eh
Sum of electronic and zero-point Energies -729.253196 Eh
Sum of electronic and thermal Energies -729.238633 Eh
Sum of electronic and thermal Enthalpies -729.237689 Eh
Sum of electronic and thermal Free Energies -729.297586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 2.4287 -0.0004 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4699 -100.8658 -96.1876 -3.7862 -0.0061 0.0068

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