GENERAL INFO

Title: 000250546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.897640874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5326 -0.4738 2.5305 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4302 -104.6833 -113.9557 4.0245 -2.3236 1.2858

JOB |

Energies

Energy Value Units
SCF Done: -881.897676512 Eh
Zero-point correction 0.283781 Eh
Thermal correction to Energy 0.301707 Eh
Thermal correction to Enthalpy 0.302651 Eh
Thermal correction to Gibbs Free Energy 0.234676 Eh
Sum of electronic and zero-point Energies -881.613896 Eh
Sum of electronic and thermal Energies -881.595970 Eh
Sum of electronic and thermal Enthalpies -881.595026 Eh
Sum of electronic and thermal Free Energies -881.663001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1116 1.1055 2.7131 3.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5435 -105.9885 -113.2473 4.1444 1.3858 -3.8750

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