GENERAL INFO

Title: 000173905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107721
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: -955.682013670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0101 -2.3560 0.0111 3.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6381 -124.2198 -130.3374 -0.0791 -0.0651 -0.1830

JOB |

Energies

Energy Value Units
SCF Done: -955.682011104 Eh
Zero-point correction 0.254077 Eh
Thermal correction to Energy 0.270912 Eh
Thermal correction to Enthalpy 0.271856 Eh
Thermal correction to Gibbs Free Energy 0.209286 Eh
Sum of electronic and zero-point Energies -955.427934 Eh
Sum of electronic and thermal Energies -955.411099 Eh
Sum of electronic and thermal Enthalpies -955.410155 Eh
Sum of electronic and thermal Free Energies -955.472725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0604 -2.3121 0.0016 3.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0638 -124.4081 -130.3397 -0.9682 -0.0135 0.0063

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