GENERAL INFO

Title: 000244776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.717322432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 -1.1702 0.9585 1.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3710 -103.3828 -117.7771 -0.0417 -9.0396 4.2396

JOB |

Energies

Energy Value Units
SCF Done: -842.717301342 Eh
Zero-point correction 0.258083 Eh
Thermal correction to Energy 0.274228 Eh
Thermal correction to Enthalpy 0.275172 Eh
Thermal correction to Gibbs Free Energy 0.210693 Eh
Sum of electronic and zero-point Energies -842.459218 Eh
Sum of electronic and thermal Energies -842.443074 Eh
Sum of electronic and thermal Enthalpies -842.442129 Eh
Sum of electronic and thermal Free Energies -842.506608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5845 0.7248 -1.3240 1.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7173 -102.3629 -118.7066 3.6952 8.1288 -1.7861

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