GENERAL INFO

Title: 000178761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -1313.63753807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7956 -3.3092 0.8503 5.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6982 -200.8147 -142.8478 -0.2082 -3.0758 4.6976

JOB |

Energies

Energy Value Units
SCF Done: -1313.63752515 Eh
Zero-point correction 0.397646 Eh
Thermal correction to Energy 0.423532 Eh
Thermal correction to Enthalpy 0.424477 Eh
Thermal correction to Gibbs Free Energy 0.339114 Eh
Sum of electronic and zero-point Energies -1313.239879 Eh
Sum of electronic and thermal Energies -1313.213993 Eh
Sum of electronic and thermal Enthalpies -1313.213049 Eh
Sum of electronic and thermal Free Energies -1313.298412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9725 -3.0538 -0.7896 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1556 -199.1152 -144.2895 -1.5208 -3.2865 -11.2337

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