GENERAL INFO

Title: 000189684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 3
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: -956.862991987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2022 2.3945 0.0002 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4960 -126.2410 -132.2469 13.7779 -0.0165 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -956.862993391 Eh
Zero-point correction 0.273767 Eh
Thermal correction to Energy 0.292025 Eh
Thermal correction to Enthalpy 0.292969 Eh
Thermal correction to Gibbs Free Energy 0.227652 Eh
Sum of electronic and zero-point Energies -956.589226 Eh
Sum of electronic and thermal Energies -956.570968 Eh
Sum of electronic and thermal Enthalpies -956.570024 Eh
Sum of electronic and thermal Free Energies -956.635342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1932 2.3990 -0.0003 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6261 -126.4351 -132.2469 13.9193 0.0015 -0.0013

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