GENERAL INFO

Title: 000039870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25997
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: -804.639430847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5129 -0.7922 0.1355 0.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5279 -94.7444 -104.7864 1.3284 -1.0437 4.3667

JOB |

Energies

Energy Value Units
SCF Done: -804.639395656 Eh
Zero-point correction 0.251054 Eh
Thermal correction to Energy 0.267326 Eh
Thermal correction to Enthalpy 0.268270 Eh
Thermal correction to Gibbs Free Energy 0.205016 Eh
Sum of electronic and zero-point Energies -804.388342 Eh
Sum of electronic and thermal Energies -804.372070 Eh
Sum of electronic and thermal Enthalpies -804.371126 Eh
Sum of electronic and thermal Free Energies -804.434380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 -0.7835 0.2309 0.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6342 -93.9156 -105.6537 1.3031 -0.9226 3.2593

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