GENERAL INFO

Title: 000051737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 6
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: -1361.17236616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1326 1.8082 -1.7706 2.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5170 -171.3535 -165.2678 0.5812 8.4053 2.5708

JOB |

Energies

Energy Value Units
SCF Done: -1361.17228737 Eh
Zero-point correction 0.492097 Eh
Thermal correction to Energy 0.524781 Eh
Thermal correction to Enthalpy 0.525725 Eh
Thermal correction to Gibbs Free Energy 0.422753 Eh
Sum of electronic and zero-point Energies -1360.680191 Eh
Sum of electronic and thermal Energies -1360.647506 Eh
Sum of electronic and thermal Enthalpies -1360.646562 Eh
Sum of electronic and thermal Free Energies -1360.749535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1129 2.0138 1.5467 2.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5887 -171.8427 -164.9178 -0.2107 8.6608 -2.1202

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