GENERAL INFO

Title: 000196582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 7
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: -1387.61790533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0846 -8.3822 -4.2958 9.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7342 -166.0656 -169.7685 -3.6838 -11.5349 -5.0175

JOB |

Energies

Energy Value Units
SCF Done: -1387.61783836 Eh
Zero-point correction 0.378170 Eh
Thermal correction to Energy 0.404622 Eh
Thermal correction to Enthalpy 0.405566 Eh
Thermal correction to Gibbs Free Energy 0.321117 Eh
Sum of electronic and zero-point Energies -1387.239669 Eh
Sum of electronic and thermal Energies -1387.213217 Eh
Sum of electronic and thermal Enthalpies -1387.212273 Eh
Sum of electronic and thermal Free Energies -1387.296721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7911 8.3856 -3.8994 9.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8421 -166.4054 -169.0641 -2.6471 11.3306 2.6828

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