GENERAL INFO

Title: 000248974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O7
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: -1264.59450825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 -0.2674 -0.4160 0.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0750 -156.1191 -153.2818 -7.6571 -3.1627 5.6043

JOB |

Energies

Energy Value Units
SCF Done: -1264.59449825 Eh
Zero-point correction 0.422486 Eh
Thermal correction to Energy 0.449104 Eh
Thermal correction to Enthalpy 0.450048 Eh
Thermal correction to Gibbs Free Energy 0.362422 Eh
Sum of electronic and zero-point Energies -1264.172012 Eh
Sum of electronic and thermal Energies -1264.145394 Eh
Sum of electronic and thermal Enthalpies -1264.144450 Eh
Sum of electronic and thermal Free Energies -1264.232076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8835 -0.0216 0.4093 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6356 -157.9181 -153.6913 -0.5905 -4.5761 -4.5883

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