GENERAL INFO

Title: 000131887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 2
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: -933.414644809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6279 1.7061 -0.5711 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9935 -126.8201 -127.0706 -4.0314 0.5485 0.9352

JOB |

Energies

Energy Value Units
SCF Done: -933.414594855 Eh
Zero-point correction 0.302194 Eh
Thermal correction to Energy 0.321453 Eh
Thermal correction to Enthalpy 0.322397 Eh
Thermal correction to Gibbs Free Energy 0.251745 Eh
Sum of electronic and zero-point Energies -933.112401 Eh
Sum of electronic and thermal Energies -933.093142 Eh
Sum of electronic and thermal Enthalpies -933.092198 Eh
Sum of electronic and thermal Free Energies -933.162850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6813 1.4252 1.0150 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3358 -126.4866 -127.7756 2.4419 0.3700 -0.9123

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