GENERAL INFO

Title: 000099934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1272.95642865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3830 2.8240 -0.7337 4.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1746 -163.0245 -150.7956 20.6914 -14.9846 11.2231

JOB |

Energies

Energy Value Units
SCF Done: -1272.95641530 Eh
Zero-point correction 0.330518 Eh
Thermal correction to Energy 0.354977 Eh
Thermal correction to Enthalpy 0.355921 Eh
Thermal correction to Gibbs Free Energy 0.270135 Eh
Sum of electronic and zero-point Energies -1272.625897 Eh
Sum of electronic and thermal Energies -1272.601438 Eh
Sum of electronic and thermal Enthalpies -1272.600494 Eh
Sum of electronic and thermal Free Energies -1272.686280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7894 3.4410 -0.5722 4.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2101 -158.2872 -147.4364 15.2967 -11.3924 6.7222

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