GENERAL INFO

Title: 000186344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.713668074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0078 0.0000 1.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8286 -103.4608 -129.0759 0.0021 -12.1415 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -919.713670656 Eh
Zero-point correction 0.277442 Eh
Thermal correction to Energy 0.294046 Eh
Thermal correction to Enthalpy 0.294990 Eh
Thermal correction to Gibbs Free Energy 0.232553 Eh
Sum of electronic and zero-point Energies -919.436229 Eh
Sum of electronic and thermal Energies -919.419624 Eh
Sum of electronic and thermal Enthalpies -919.418680 Eh
Sum of electronic and thermal Free Energies -919.481118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0078 0.0000 1.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6154 -103.6387 -129.2890 0.0000 -12.2855 0.0000

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