GENERAL INFO

Title: 000018478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 3
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: -1032.98559255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.8242 -0.1228 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4328 -122.3523 -146.5064 -0.0694 -0.3408 -2.2400

JOB |

Energies

Energy Value Units
SCF Done: -1032.98566223 Eh
Zero-point correction 0.287689 Eh
Thermal correction to Energy 0.306132 Eh
Thermal correction to Enthalpy 0.307076 Eh
Thermal correction to Gibbs Free Energy 0.238771 Eh
Sum of electronic and zero-point Energies -1032.697973 Eh
Sum of electronic and thermal Energies -1032.679531 Eh
Sum of electronic and thermal Enthalpies -1032.678586 Eh
Sum of electronic and thermal Free Energies -1032.746892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.8325 0.0408 0.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4268 -122.1567 -146.7072 -0.0005 0.0054 -0.0750

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