GENERAL INFO

Title: 000179781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.726606874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 2.6367 -0.8834 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9993 -106.4393 -115.0270 4.5165 0.3163 -1.4646

JOB |

Energies

Energy Value Units
SCF Done: -881.726633476 Eh
Zero-point correction 0.276472 Eh
Thermal correction to Energy 0.296738 Eh
Thermal correction to Enthalpy 0.297682 Eh
Thermal correction to Gibbs Free Energy 0.226843 Eh
Sum of electronic and zero-point Energies -881.450161 Eh
Sum of electronic and thermal Energies -881.429896 Eh
Sum of electronic and thermal Enthalpies -881.428952 Eh
Sum of electronic and thermal Free Energies -881.499791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 -2.6960 -0.5121 2.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5879 -107.0544 -115.4435 2.3270 0.3064 0.1183

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