GENERAL INFO

Title: 000263738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -855.979264955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5449 -3.5946 2.7812 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0405 -120.3536 -132.5931 -10.1065 -0.3465 1.7518

JOB |

Energies

Energy Value Units
SCF Done: -855.979253896 Eh
Zero-point correction 0.262737 Eh
Thermal correction to Energy 0.282085 Eh
Thermal correction to Enthalpy 0.283029 Eh
Thermal correction to Gibbs Free Energy 0.214730 Eh
Sum of electronic and zero-point Energies -855.716516 Eh
Sum of electronic and thermal Energies -855.697169 Eh
Sum of electronic and thermal Enthalpies -855.696225 Eh
Sum of electronic and thermal Free Energies -855.764524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -4.0451 -2.1319 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9662 -130.0204 -126.0982 -5.3665 -4.7105 0.8134

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