GENERAL INFO

Title: 000158248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 8
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: -1488.44787367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0519 2.9953 3.3323 10.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2216 -162.7287 -182.8812 4.5555 12.3256 -7.1944

JOB |

Energies

Energy Value Units
SCF Done: -1488.44779074 Eh
Zero-point correction 0.467512 Eh
Thermal correction to Energy 0.498101 Eh
Thermal correction to Enthalpy 0.499045 Eh
Thermal correction to Gibbs Free Energy 0.402404 Eh
Sum of electronic and zero-point Energies -1487.980279 Eh
Sum of electronic and thermal Energies -1487.949690 Eh
Sum of electronic and thermal Enthalpies -1487.948746 Eh
Sum of electronic and thermal Free Energies -1488.045387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4530 -1.5276 -3.2114 10.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1856 -163.7117 -183.8305 -7.8000 -10.7704 -8.2270

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