GENERAL INFO

Title: 000226510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143943
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: -957.043409662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 1.0419 1.0397 1.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0877 -114.2523 -118.9085 11.9173 12.9376 6.7042

JOB |

Energies

Energy Value Units
SCF Done: -957.043416340 Eh
Zero-point correction 0.287232 Eh
Thermal correction to Energy 0.307066 Eh
Thermal correction to Enthalpy 0.308010 Eh
Thermal correction to Gibbs Free Energy 0.236671 Eh
Sum of electronic and zero-point Energies -956.756184 Eh
Sum of electronic and thermal Energies -956.736350 Eh
Sum of electronic and thermal Enthalpies -956.735406 Eh
Sum of electronic and thermal Free Energies -956.806745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5325 1.4512 -0.0733 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9022 -111.3735 -123.5271 -17.0741 1.4200 1.8187

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