GENERAL INFO

Title: 000039363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 2
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: -1035.19451034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6871 1.0956 -1.5392 2.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5847 -127.2328 -150.6783 -7.2336 7.7363 3.2297

JOB |

Energies

Energy Value Units
SCF Done: -1035.19462941 Eh
Zero-point correction 0.319064 Eh
Thermal correction to Energy 0.337581 Eh
Thermal correction to Enthalpy 0.338525 Eh
Thermal correction to Gibbs Free Energy 0.270088 Eh
Sum of electronic and zero-point Energies -1034.875565 Eh
Sum of electronic and thermal Energies -1034.857049 Eh
Sum of electronic and thermal Enthalpies -1034.856105 Eh
Sum of electronic and thermal Free Energies -1034.924541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 0.9812 1.5500 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0111 -126.0970 -150.8539 6.7144 7.4749 -2.9002

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