GENERAL INFO

Title: 000124553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 4
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: -920.185708023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 -0.5296 -0.0151 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1571 -112.9490 -118.9660 -4.6020 3.9932 -3.7713

JOB |

Energies

Energy Value Units
SCF Done: -920.185660704 Eh
Zero-point correction 0.303346 Eh
Thermal correction to Energy 0.323075 Eh
Thermal correction to Enthalpy 0.324019 Eh
Thermal correction to Gibbs Free Energy 0.254078 Eh
Sum of electronic and zero-point Energies -919.882315 Eh
Sum of electronic and thermal Energies -919.862585 Eh
Sum of electronic and thermal Enthalpies -919.861641 Eh
Sum of electronic and thermal Free Energies -919.931583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5801 -0.5015 0.0895 0.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4092 -115.5479 -117.1753 -3.3256 3.8876 -4.4466

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