GENERAL INFO

Title: 000187461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 1
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: -690.030985511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9684 -0.1712 0.0155 1.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8521 -81.2896 -105.1150 4.5943 0.0076 -0.2681

JOB |

Energies

Energy Value Units
SCF Done: -690.031003068 Eh
Zero-point correction 0.206486 Eh
Thermal correction to Energy 0.218459 Eh
Thermal correction to Enthalpy 0.219403 Eh
Thermal correction to Gibbs Free Energy 0.168658 Eh
Sum of electronic and zero-point Energies -689.824517 Eh
Sum of electronic and thermal Energies -689.812544 Eh
Sum of electronic and thermal Enthalpies -689.811600 Eh
Sum of electronic and thermal Free Energies -689.862345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9711 -0.1380 0.0001 1.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8305 -81.1251 -105.1186 4.3851 0.0004 -0.0007

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