GENERAL INFO

Title: 000182231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -919.006330734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2480 3.0260 -0.1452 3.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0176 -100.0858 -120.5066 -2.1807 3.1384 0.9436

JOB |

Energies

Energy Value Units
SCF Done: -919.006327113 Eh
Zero-point correction 0.282680 Eh
Thermal correction to Energy 0.300334 Eh
Thermal correction to Enthalpy 0.301278 Eh
Thermal correction to Gibbs Free Energy 0.238273 Eh
Sum of electronic and zero-point Energies -918.723647 Eh
Sum of electronic and thermal Energies -918.705994 Eh
Sum of electronic and thermal Enthalpies -918.705049 Eh
Sum of electronic and thermal Free Energies -918.768054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3964 2.9593 -0.1666 3.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2148 -99.4534 -120.7188 -2.6833 2.2432 1.4160

Report data Creative Commons License
This HTML file Creative Commons License