GENERAL INFO

Title: 000066597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -883.132941545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2634 -0.8870 1.2185 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7175 -121.2381 -113.7507 1.9209 -2.4097 -1.4962

JOB |

Energies

Energy Value Units
SCF Done: -883.132946974 Eh
Zero-point correction 0.304625 Eh
Thermal correction to Energy 0.323767 Eh
Thermal correction to Enthalpy 0.324711 Eh
Thermal correction to Gibbs Free Energy 0.255109 Eh
Sum of electronic and zero-point Energies -882.828322 Eh
Sum of electronic and thermal Energies -882.809180 Eh
Sum of electronic and thermal Enthalpies -882.808236 Eh
Sum of electronic and thermal Free Energies -882.877838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2382 -1.5272 0.2286 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1570 -113.8303 -120.9141 -1.9534 0.8780 2.0749

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