GENERAL INFO

Title: 000296858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O3
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: -994.939661647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1091 -0.3281 3.6994 6.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9118 -124.9584 -127.3874 1.0235 14.4885 -2.2280

JOB |

Energies

Energy Value Units
SCF Done: -994.939642664 Eh
Zero-point correction 0.281124 Eh
Thermal correction to Energy 0.299464 Eh
Thermal correction to Enthalpy 0.300408 Eh
Thermal correction to Gibbs Free Energy 0.233183 Eh
Sum of electronic and zero-point Energies -994.658518 Eh
Sum of electronic and thermal Energies -994.640179 Eh
Sum of electronic and thermal Enthalpies -994.639235 Eh
Sum of electronic and thermal Free Energies -994.706459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0990 3.5440 1.1553 6.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2530 -129.0011 -123.5405 13.6404 3.6437 1.7293

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