GENERAL INFO

Title: 000145344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 4
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: -1106.91146965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 -0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2232 -140.2193 -140.2212 0.0009 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1106.91146966 Eh
Zero-point correction 0.269360 Eh
Thermal correction to Energy 0.286888 Eh
Thermal correction to Enthalpy 0.287832 Eh
Thermal correction to Gibbs Free Energy 0.223378 Eh
Sum of electronic and zero-point Energies -1106.642110 Eh
Sum of electronic and thermal Energies -1106.624582 Eh
Sum of electronic and thermal Enthalpies -1106.623638 Eh
Sum of electronic and thermal Free Energies -1106.688092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 0.0003 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2212 -140.2192 -105.2231 0.0000 -0.0008 0.0210

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