GENERAL INFO

Title: 000187169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -882.740740963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7620 -1.6539 -0.0001 2.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9030 -114.6198 -135.4553 6.5714 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -882.740730520 Eh
Zero-point correction 0.281269 Eh
Thermal correction to Energy 0.297142 Eh
Thermal correction to Enthalpy 0.298086 Eh
Thermal correction to Gibbs Free Energy 0.239240 Eh
Sum of electronic and zero-point Energies -882.459461 Eh
Sum of electronic and thermal Energies -882.443588 Eh
Sum of electronic and thermal Enthalpies -882.442644 Eh
Sum of electronic and thermal Free Energies -882.501491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7672 1.6483 0.0001 2.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2167 -114.6966 -135.4551 -6.3243 -0.0009 0.0006

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