GENERAL INFO

Title: 000288876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
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: -691.193948041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5378 -4.1639 -0.0010 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4474 -104.2865 -95.2093 -3.2303 -0.0101 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -691.193951290 Eh
Zero-point correction 0.226739 Eh
Thermal correction to Energy 0.239256 Eh
Thermal correction to Enthalpy 0.240201 Eh
Thermal correction to Gibbs Free Energy 0.186824 Eh
Sum of electronic and zero-point Energies -690.967212 Eh
Sum of electronic and thermal Energies -690.954695 Eh
Sum of electronic and thermal Enthalpies -690.953751 Eh
Sum of electronic and thermal Free Energies -691.007127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 -4.1592 0.0031 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5166 -104.2743 -95.2092 -3.4730 -0.0054 0.0203

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