GENERAL INFO

Title: 000240967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148253
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: -842.663127033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4713 -1.9391 -0.5889 2.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6932 -106.0032 -116.1493 7.2391 -8.5620 0.3949

JOB |

Energies

Energy Value Units
SCF Done: -842.663053247 Eh
Zero-point correction 0.256263 Eh
Thermal correction to Energy 0.273043 Eh
Thermal correction to Enthalpy 0.273987 Eh
Thermal correction to Gibbs Free Energy 0.209772 Eh
Sum of electronic and zero-point Energies -842.406791 Eh
Sum of electronic and thermal Energies -842.390010 Eh
Sum of electronic and thermal Enthalpies -842.389066 Eh
Sum of electronic and thermal Free Energies -842.453281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6667 0.8522 -1.6634 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1904 -111.7840 -109.8146 11.9490 1.5323 -4.4685

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