GENERAL INFO

Title: 000250539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -806.976378245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 -1.3714 -0.9847 2.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1687 -106.0952 -99.8321 1.5241 8.7921 -4.3044

JOB |

Energies

Energy Value Units
SCF Done: -806.976444601 Eh
Zero-point correction 0.294061 Eh
Thermal correction to Energy 0.311567 Eh
Thermal correction to Enthalpy 0.312511 Eh
Thermal correction to Gibbs Free Energy 0.247964 Eh
Sum of electronic and zero-point Energies -806.682384 Eh
Sum of electronic and thermal Energies -806.664877 Eh
Sum of electronic and thermal Enthalpies -806.663933 Eh
Sum of electronic and thermal Free Energies -806.728480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5995 0.8374 1.3567 2.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8680 -98.4176 -106.6085 8.3932 2.8191 -2.7370

Report data Creative Commons License
This HTML file Creative Commons License