GENERAL INFO

Title: 000125163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76934
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: -882.729441512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6494 -0.9157 0.1610 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6644 -114.9399 -131.9300 -8.6043 -1.1583 -1.5959

JOB |

Energies

Energy Value Units
SCF Done: -882.729392314 Eh
Zero-point correction 0.282101 Eh
Thermal correction to Energy 0.297822 Eh
Thermal correction to Enthalpy 0.298767 Eh
Thermal correction to Gibbs Free Energy 0.239719 Eh
Sum of electronic and zero-point Energies -882.447291 Eh
Sum of electronic and thermal Energies -882.431570 Eh
Sum of electronic and thermal Enthalpies -882.430626 Eh
Sum of electronic and thermal Free Energies -882.489673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7051 -0.8053 0.1708 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7063 -113.6417 -131.9326 -8.3201 -1.5479 -1.1940

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