GENERAL INFO

Title: 000017143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11955
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: -957.104073110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 1.2169 2.5006 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3070 -127.7603 -121.5974 3.6151 7.0064 4.2752

JOB |

Energies

Energy Value Units
SCF Done: -957.104014814 Eh
Zero-point correction 0.289985 Eh
Thermal correction to Energy 0.308854 Eh
Thermal correction to Enthalpy 0.309798 Eh
Thermal correction to Gibbs Free Energy 0.238273 Eh
Sum of electronic and zero-point Energies -956.814030 Eh
Sum of electronic and thermal Energies -956.795161 Eh
Sum of electronic and thermal Enthalpies -956.794216 Eh
Sum of electronic and thermal Free Energies -956.865741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6568 -1.4287 -2.3108 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8965 -95.5177 -122.9822 1.9990 -4.4799 -6.6368

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