GENERAL INFO

Title: 000155193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1374.23840871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9827 -4.5668 0.1536 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5010 -166.6813 -166.5889 3.6079 -0.4906 3.1081

JOB |

Energies

Energy Value Units
SCF Done: -1374.23832505 Eh
Zero-point correction 0.448939 Eh
Thermal correction to Energy 0.478313 Eh
Thermal correction to Enthalpy 0.479257 Eh
Thermal correction to Gibbs Free Energy 0.388229 Eh
Sum of electronic and zero-point Energies -1373.789386 Eh
Sum of electronic and thermal Energies -1373.760013 Eh
Sum of electronic and thermal Enthalpies -1373.759068 Eh
Sum of electronic and thermal Free Energies -1373.850096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5457 3.8641 -0.1310 6.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5733 -165.9132 -166.9743 -1.8480 0.2680 2.8989

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