GENERAL INFO

Title: 000091144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 5
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: -1032.22797338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7267 -3.1662 -1.5597 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6271 -147.6213 -120.4011 -3.5480 8.6390 3.1016

JOB |

Energies

Energy Value Units
SCF Done: -1032.22792395 Eh
Zero-point correction 0.290387 Eh
Thermal correction to Energy 0.310521 Eh
Thermal correction to Enthalpy 0.311465 Eh
Thermal correction to Gibbs Free Energy 0.239943 Eh
Sum of electronic and zero-point Energies -1031.937537 Eh
Sum of electronic and thermal Energies -1031.917403 Eh
Sum of electronic and thermal Enthalpies -1031.916459 Eh
Sum of electronic and thermal Free Energies -1031.987981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7357 -3.3515 -1.0804 4.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0999 -146.3262 -121.6401 -2.1341 9.4208 6.6749

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