GENERAL INFO

Title: 000057131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -744.015586870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 0.1782 -1.4816 2.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7243 -103.9913 -100.8664 4.5490 -1.2968 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -744.015584962 Eh
Zero-point correction 0.278543 Eh
Thermal correction to Energy 0.295221 Eh
Thermal correction to Enthalpy 0.296165 Eh
Thermal correction to Gibbs Free Energy 0.231620 Eh
Sum of electronic and zero-point Energies -743.737042 Eh
Sum of electronic and thermal Energies -743.720364 Eh
Sum of electronic and thermal Enthalpies -743.719420 Eh
Sum of electronic and thermal Free Energies -743.783965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2203 1.6183 -0.3318 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4029 -101.5584 -103.0849 0.2875 4.9552 -1.7793

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