GENERAL INFO

Title: 000111965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 9
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: -1423.44163328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7900 -0.0970 -2.6624 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0307 -147.8788 -163.5266 1.3116 -2.6337 -10.1596

JOB |

Energies

Energy Value Units
SCF Done: -1423.44155246 Eh
Zero-point correction 0.358926 Eh
Thermal correction to Energy 0.389130 Eh
Thermal correction to Enthalpy 0.390074 Eh
Thermal correction to Gibbs Free Energy 0.295891 Eh
Sum of electronic and zero-point Energies -1423.082626 Eh
Sum of electronic and thermal Energies -1423.052423 Eh
Sum of electronic and thermal Enthalpies -1423.051479 Eh
Sum of electronic and thermal Free Energies -1423.145662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 0.9997 2.5733 2.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4509 -160.1296 -164.7502 3.0255 10.7557 3.0510

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