GENERAL INFO

Title: 000223037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O2
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: -933.281208222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5443 -0.2758 -0.5561 5.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7509 -166.3288 -132.9228 -0.4221 2.8970 -6.0073

JOB |

Energies

Energy Value Units
SCF Done: -933.281190680 Eh
Zero-point correction 0.294926 Eh
Thermal correction to Energy 0.317423 Eh
Thermal correction to Enthalpy 0.318367 Eh
Thermal correction to Gibbs Free Energy 0.241087 Eh
Sum of electronic and zero-point Energies -932.986265 Eh
Sum of electronic and thermal Energies -932.963768 Eh
Sum of electronic and thermal Enthalpies -932.962824 Eh
Sum of electronic and thermal Free Energies -933.040103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5288 -0.1299 0.7350 5.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5974 -166.1759 -133.2393 -0.4897 2.6990 6.3498

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