GENERAL INFO

Title: 000167525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -955.681455689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8638 -0.9026 -0.2111 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3188 -131.7631 -130.1802 5.6452 -3.2132 -0.3276

JOB |

Energies

Energy Value Units
SCF Done: -955.681486109 Eh
Zero-point correction 0.254245 Eh
Thermal correction to Energy 0.271027 Eh
Thermal correction to Enthalpy 0.271971 Eh
Thermal correction to Gibbs Free Energy 0.209658 Eh
Sum of electronic and zero-point Energies -955.427241 Eh
Sum of electronic and thermal Energies -955.410459 Eh
Sum of electronic and thermal Enthalpies -955.409515 Eh
Sum of electronic and thermal Free Energies -955.471828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8384 1.0018 0.0119 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9661 -131.9697 -130.3761 -3.5907 0.0173 0.0168

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