GENERAL INFO

Title: 000012858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -650.948184583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 2.8354 -0.2692 3.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0782 -83.6426 -92.8065 -3.0202 -0.3061 -0.8149

JOB |

Energies

Energy Value Units
SCF Done: -650.948180344 Eh
Zero-point correction 0.190346 Eh
Thermal correction to Energy 0.202791 Eh
Thermal correction to Enthalpy 0.203736 Eh
Thermal correction to Gibbs Free Energy 0.149129 Eh
Sum of electronic and zero-point Energies -650.757834 Eh
Sum of electronic and thermal Energies -650.745389 Eh
Sum of electronic and thermal Enthalpies -650.744445 Eh
Sum of electronic and thermal Free Energies -650.799051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1121 -2.8496 0.0139 3.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1892 -83.6104 -92.8880 -3.0607 0.1569 0.1055

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