GENERAL INFO

Title: 000263382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.614695673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 3.7799 0.7931 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6206 -102.8095 -107.3427 -1.2127 -1.1215 -0.3882

JOB |

Energies

Energy Value Units
SCF Done: -804.614714324 Eh
Zero-point correction 0.252035 Eh
Thermal correction to Energy 0.267725 Eh
Thermal correction to Enthalpy 0.268669 Eh
Thermal correction to Gibbs Free Energy 0.207893 Eh
Sum of electronic and zero-point Energies -804.362679 Eh
Sum of electronic and thermal Energies -804.346990 Eh
Sum of electronic and thermal Enthalpies -804.346046 Eh
Sum of electronic and thermal Free Energies -804.406821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 3.8554 -0.0306 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7356 -103.6638 -106.9461 -1.7101 -1.1893 -1.3732

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