GENERAL INFO

Title: 000291911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O3
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: -1084.66444327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7770 2.1034 0.0538 8.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1000 -116.1641 -146.7997 -23.9647 -3.0141 0.3536

JOB |

Energies

Energy Value Units
SCF Done: -1084.66443478 Eh
Zero-point correction 0.319425 Eh
Thermal correction to Energy 0.340407 Eh
Thermal correction to Enthalpy 0.341351 Eh
Thermal correction to Gibbs Free Energy 0.266136 Eh
Sum of electronic and zero-point Energies -1084.345010 Eh
Sum of electronic and thermal Energies -1084.324027 Eh
Sum of electronic and thermal Enthalpies -1084.323083 Eh
Sum of electronic and thermal Free Energies -1084.398298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8012 2.0120 -0.0070 8.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4857 -117.0317 -146.8222 23.5425 -2.2964 0.1778

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