GENERAL INFO

Title: 000180058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -956.101156559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3780 -3.4930 3.3588 8.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3868 -105.7156 -118.4236 -18.6594 -5.1561 1.3883

JOB |

Energies

Energy Value Units
SCF Done: -956.101144510 Eh
Zero-point correction 0.279808 Eh
Thermal correction to Energy 0.298745 Eh
Thermal correction to Enthalpy 0.299689 Eh
Thermal correction to Gibbs Free Energy 0.233019 Eh
Sum of electronic and zero-point Energies -955.821337 Eh
Sum of electronic and thermal Energies -955.802399 Eh
Sum of electronic and thermal Enthalpies -955.801455 Eh
Sum of electronic and thermal Free Energies -955.868125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4355 -3.3912 -3.3537 8.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6785 -105.4837 -118.7737 19.3259 -4.1124 -0.6215

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