GENERAL INFO

Title: 000028008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.641333974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0927 -0.7142 1.5110 2.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8363 -101.2259 -109.5682 -5.7979 1.6735 2.4364

JOB |

Energies

Energy Value Units
SCF Done: -804.641326184 Eh
Zero-point correction 0.250904 Eh
Thermal correction to Energy 0.266332 Eh
Thermal correction to Enthalpy 0.267276 Eh
Thermal correction to Gibbs Free Energy 0.209912 Eh
Sum of electronic and zero-point Energies -804.390422 Eh
Sum of electronic and thermal Energies -804.374995 Eh
Sum of electronic and thermal Enthalpies -804.374050 Eh
Sum of electronic and thermal Free Energies -804.431414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0440 0.8664 1.4983 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4166 -101.8169 -109.3952 -5.3547 -1.0053 -2.9832

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