GENERAL INFO

Title: 000083589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1166.29335954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1681 2.1836 -4.1183 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8414 -137.6268 -144.5829 6.7943 -2.9048 5.9756

JOB |

Energies

Energy Value Units
SCF Done: -1166.29331054 Eh
Zero-point correction 0.377285 Eh
Thermal correction to Energy 0.402364 Eh
Thermal correction to Enthalpy 0.403308 Eh
Thermal correction to Gibbs Free Energy 0.317489 Eh
Sum of electronic and zero-point Energies -1165.916025 Eh
Sum of electronic and thermal Energies -1165.890947 Eh
Sum of electronic and thermal Enthalpies -1165.890003 Eh
Sum of electronic and thermal Free Energies -1165.975821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1053 -1.6160 -4.3888 4.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9962 -136.6025 -146.3096 5.5509 2.8601 -5.0437

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