GENERAL INFO

Title: 000077992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 1
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: -782.174018435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4465 -0.0409 0.4155 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0715 -78.2212 -108.7980 5.0342 1.8555 -2.9913

JOB |

Energies

Energy Value Units
SCF Done: -782.174018290 Eh
Zero-point correction 0.289358 Eh
Thermal correction to Energy 0.304820 Eh
Thermal correction to Enthalpy 0.305764 Eh
Thermal correction to Gibbs Free Energy 0.247104 Eh
Sum of electronic and zero-point Energies -781.884661 Eh
Sum of electronic and thermal Energies -781.869198 Eh
Sum of electronic and thermal Enthalpies -781.868254 Eh
Sum of electronic and thermal Free Energies -781.926914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4442 -0.0771 0.4415 5.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2459 -78.0017 -108.8014 4.1735 -1.7183 2.8141

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