GENERAL INFO

Title: 000132907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68626
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: -955.678932628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 4.8723 0.0084 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1684 -135.6200 -132.3849 10.8253 1.7569 -1.7483

JOB |

Energies

Energy Value Units
SCF Done: -955.678931135 Eh
Zero-point correction 0.253616 Eh
Thermal correction to Energy 0.270318 Eh
Thermal correction to Enthalpy 0.271262 Eh
Thermal correction to Gibbs Free Energy 0.208414 Eh
Sum of electronic and zero-point Energies -955.425316 Eh
Sum of electronic and thermal Energies -955.408613 Eh
Sum of electronic and thermal Enthalpies -955.407669 Eh
Sum of electronic and thermal Free Energies -955.470517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4415 -4.8843 -0.0978 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3394 -135.6244 -132.4987 -11.0259 -1.6763 -1.9434

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