GENERAL INFO

Title: 000245917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.829688954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9645 -2.4966 -0.2951 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2665 -126.5103 -126.0274 15.4650 3.4039 -3.3482

JOB |

Energies

Energy Value Units
SCF Done: -956.829646956 Eh
Zero-point correction 0.273580 Eh
Thermal correction to Energy 0.292046 Eh
Thermal correction to Enthalpy 0.292991 Eh
Thermal correction to Gibbs Free Energy 0.224454 Eh
Sum of electronic and zero-point Energies -956.556067 Eh
Sum of electronic and thermal Energies -956.537601 Eh
Sum of electronic and thermal Enthalpies -956.536656 Eh
Sum of electronic and thermal Free Energies -956.605193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0211 -2.4637 -0.1552 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9989 -125.9289 -125.6481 15.9280 2.3270 -3.3437

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