GENERAL INFO

Title: 000185959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -957.080935113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7352 -0.2583 2.4055 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7754 -107.0700 -129.5289 -1.6147 8.2948 -1.5240

JOB |

Energies

Energy Value Units
SCF Done: -957.080939645 Eh
Zero-point correction 0.288353 Eh
Thermal correction to Energy 0.306939 Eh
Thermal correction to Enthalpy 0.307883 Eh
Thermal correction to Gibbs Free Energy 0.240780 Eh
Sum of electronic and zero-point Energies -956.792587 Eh
Sum of electronic and thermal Energies -956.774001 Eh
Sum of electronic and thermal Enthalpies -956.773057 Eh
Sum of electronic and thermal Free Energies -956.840160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6668 0.3753 2.4383 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9602 -106.8719 -130.2684 -2.0136 -7.1482 0.3639

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