GENERAL INFO

Title: 000187129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.483453871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3735 1.9249 -0.0002 1.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7968 -90.6262 -129.4216 -2.4102 0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -843.483246291 Eh
Zero-point correction 0.253726 Eh
Thermal correction to Energy 0.268032 Eh
Thermal correction to Enthalpy 0.268976 Eh
Thermal correction to Gibbs Free Energy 0.212993 Eh
Sum of electronic and zero-point Energies -843.229520 Eh
Sum of electronic and thermal Energies -843.215214 Eh
Sum of electronic and thermal Enthalpies -843.214270 Eh
Sum of electronic and thermal Free Energies -843.270253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2298 1.9475 0.0002 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3473 -91.2026 -129.4172 3.4331 0.0006 0.0005

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