GENERAL INFO

Title: 000223828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131481
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: -765.133599665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2172 0.3320 0.4388 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7044 -115.6276 -99.8042 10.5521 3.7398 0.9684

JOB |

Energies

Energy Value Units
SCF Done: -765.133588966 Eh
Zero-point correction 0.208521 Eh
Thermal correction to Energy 0.222191 Eh
Thermal correction to Enthalpy 0.223135 Eh
Thermal correction to Gibbs Free Energy 0.167348 Eh
Sum of electronic and zero-point Energies -764.925068 Eh
Sum of electronic and thermal Energies -764.911398 Eh
Sum of electronic and thermal Enthalpies -764.910454 Eh
Sum of electronic and thermal Free Energies -764.966241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2184 -0.5407 -0.0708 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2898 -108.6386 -107.0629 -10.2519 3.0724 8.2545

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