GENERAL INFO

Title: 000152552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -957.959816721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5098 -3.9622 -0.2377 6.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9378 -127.0219 -126.4114 10.1897 1.2177 -3.3261

JOB |

Energies

Energy Value Units
SCF Done: -957.959823610 Eh
Zero-point correction 0.296903 Eh
Thermal correction to Energy 0.314102 Eh
Thermal correction to Enthalpy 0.315046 Eh
Thermal correction to Gibbs Free Energy 0.252583 Eh
Sum of electronic and zero-point Energies -957.662921 Eh
Sum of electronic and thermal Energies -957.645722 Eh
Sum of electronic and thermal Enthalpies -957.644778 Eh
Sum of electronic and thermal Free Energies -957.707240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5980 3.8556 -0.2965 6.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2269 -126.4493 -126.5234 9.4488 -1.2524 3.1093

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