GENERAL INFO

Title: 000227209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O7
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: -1268.22450725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 0.8970 6.1237 6.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2682 -160.1345 -163.9049 6.3448 -0.0597 -8.0225

JOB |

Energies

Energy Value Units
SCF Done: -1268.22442638 Eh
Zero-point correction 0.488803 Eh
Thermal correction to Energy 0.517439 Eh
Thermal correction to Enthalpy 0.518383 Eh
Thermal correction to Gibbs Free Energy 0.426109 Eh
Sum of electronic and zero-point Energies -1267.735624 Eh
Sum of electronic and thermal Energies -1267.706988 Eh
Sum of electronic and thermal Enthalpies -1267.706044 Eh
Sum of electronic and thermal Free Energies -1267.798318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1745 -2.5402 -5.6177 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1669 -164.5849 -159.5904 -6.0549 0.8289 -7.5363

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