GENERAL INFO

Title: 000237487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144459
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: -842.701974175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 -1.5119 1.6793 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6566 -106.1591 -112.0294 4.4041 0.2712 -0.1845

JOB |

Energies

Energy Value Units
SCF Done: -842.701951085 Eh
Zero-point correction 0.256801 Eh
Thermal correction to Energy 0.273542 Eh
Thermal correction to Enthalpy 0.274487 Eh
Thermal correction to Gibbs Free Energy 0.209232 Eh
Sum of electronic and zero-point Energies -842.445150 Eh
Sum of electronic and thermal Energies -842.428409 Eh
Sum of electronic and thermal Enthalpies -842.427464 Eh
Sum of electronic and thermal Free Energies -842.492719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 1.8493 -1.1350 2.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1115 -107.5563 -111.5809 -1.1622 1.1625 1.2117

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