GENERAL INFO

Title: 000035773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.179545496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7723 -3.9380 -0.4700 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0827 -117.7589 -132.2545 -9.7421 -2.3053 11.0201

JOB |

Energies

Energy Value Units
SCF Done: -958.179544120 Eh
Zero-point correction 0.306398 Eh
Thermal correction to Energy 0.327556 Eh
Thermal correction to Enthalpy 0.328501 Eh
Thermal correction to Gibbs Free Energy 0.253084 Eh
Sum of electronic and zero-point Energies -957.873147 Eh
Sum of electronic and thermal Energies -957.851988 Eh
Sum of electronic and thermal Enthalpies -957.851044 Eh
Sum of electronic and thermal Free Energies -957.926460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7674 -3.9452 -0.4262 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0491 -117.6200 -132.3276 -9.5545 -2.5093 11.0429

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