GENERAL INFO

Title: 000057140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36113
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: -958.024434706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3718 -0.1267 2.1121 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5700 -110.6477 -139.3869 3.3607 -10.5087 -4.4755

JOB |

Energies

Energy Value Units
SCF Done: -958.024482084 Eh
Zero-point correction 0.299074 Eh
Thermal correction to Energy 0.316583 Eh
Thermal correction to Enthalpy 0.317527 Eh
Thermal correction to Gibbs Free Energy 0.254610 Eh
Sum of electronic and zero-point Energies -957.725408 Eh
Sum of electronic and thermal Energies -957.707899 Eh
Sum of electronic and thermal Enthalpies -957.706955 Eh
Sum of electronic and thermal Free Energies -957.769872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3579 -0.3149 2.1011 2.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8559 -110.2506 -140.1225 4.2226 -9.7856 -1.9498

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