GENERAL INFO

Title: 000027590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 5
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: -1158.78901090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8621 0.8870 0.6036 3.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6481 -131.2614 -133.8063 -13.5475 6.3855 12.2648

JOB |

Energies

Energy Value Units
SCF Done: -1158.78904277 Eh
Zero-point correction 0.312639 Eh
Thermal correction to Energy 0.335781 Eh
Thermal correction to Enthalpy 0.336725 Eh
Thermal correction to Gibbs Free Energy 0.259375 Eh
Sum of electronic and zero-point Energies -1158.476404 Eh
Sum of electronic and thermal Energies -1158.453262 Eh
Sum of electronic and thermal Enthalpies -1158.452318 Eh
Sum of electronic and thermal Free Energies -1158.529667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8200 1.0291 0.5730 3.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8691 -133.4322 -133.0621 -12.6331 5.3209 13.0992

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