GENERAL INFO

Title: 000246628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151576
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: -956.879583105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4595 0.0379 -4.1461 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2185 -117.2157 -127.2321 -3.9294 -11.5773 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -956.879532783 Eh
Zero-point correction 0.273979 Eh
Thermal correction to Energy 0.292408 Eh
Thermal correction to Enthalpy 0.293352 Eh
Thermal correction to Gibbs Free Energy 0.226566 Eh
Sum of electronic and zero-point Energies -956.605554 Eh
Sum of electronic and thermal Energies -956.587125 Eh
Sum of electronic and thermal Enthalpies -956.586180 Eh
Sum of electronic and thermal Free Energies -956.652966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4788 3.9589 1.1908 4.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1039 -126.7435 -118.0639 11.6515 0.1099 -1.7875

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