GENERAL INFO

Title: 000237711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.094583308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -0.8256 -0.7327 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4834 -113.5541 -123.9707 5.6529 -12.2157 4.8907

JOB |

Energies

Energy Value Units
SCF Done: -957.094549296 Eh
Zero-point correction 0.287754 Eh
Thermal correction to Energy 0.307299 Eh
Thermal correction to Enthalpy 0.308244 Eh
Thermal correction to Gibbs Free Energy 0.237348 Eh
Sum of electronic and zero-point Energies -956.806796 Eh
Sum of electronic and thermal Energies -956.787250 Eh
Sum of electronic and thermal Enthalpies -956.786306 Eh
Sum of electronic and thermal Free Energies -956.857201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8168 -0.7819 0.6047 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2599 -113.2081 -127.5811 -1.3977 -10.5439 -5.3790

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