GENERAL INFO

Title: 000275888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O2
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: -765.115642289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -7.2151 0.0002 7.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3301 -113.9722 -105.1622 0.0552 2.5911 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -765.115629075 Eh
Zero-point correction 0.208114 Eh
Thermal correction to Energy 0.222350 Eh
Thermal correction to Enthalpy 0.223294 Eh
Thermal correction to Gibbs Free Energy 0.165489 Eh
Sum of electronic and zero-point Energies -764.907515 Eh
Sum of electronic and thermal Energies -764.893279 Eh
Sum of electronic and thermal Enthalpies -764.892335 Eh
Sum of electronic and thermal Free Energies -764.950140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -7.2150 -0.0008 7.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2221 -114.1216 -105.2707 0.0020 2.1052 -0.0068

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