GENERAL INFO

Title: 000186840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -916.438869357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 -0.3290 0.0038 0.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1008 -118.1473 -124.2506 -9.2844 -0.5418 0.2582

JOB |

Energies

Energy Value Units
SCF Done: -916.438873072 Eh
Zero-point correction 0.225699 Eh
Thermal correction to Energy 0.241266 Eh
Thermal correction to Enthalpy 0.242210 Eh
Thermal correction to Gibbs Free Energy 0.182500 Eh
Sum of electronic and zero-point Energies -916.213174 Eh
Sum of electronic and thermal Energies -916.197607 Eh
Sum of electronic and thermal Enthalpies -916.196663 Eh
Sum of electronic and thermal Free Energies -916.256373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6798 0.3350 0.0005 0.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8700 -118.3059 -124.2638 9.1166 -0.0103 0.0181

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