GENERAL INFO

Title: 000024304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -704.791672826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 -4.3078 0.6951 4.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6443 -96.3854 -98.2304 -5.3686 0.4195 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -704.791647644 Eh
Zero-point correction 0.250885 Eh
Thermal correction to Energy 0.266480 Eh
Thermal correction to Enthalpy 0.267424 Eh
Thermal correction to Gibbs Free Energy 0.205233 Eh
Sum of electronic and zero-point Energies -704.540762 Eh
Sum of electronic and thermal Energies -704.525168 Eh
Sum of electronic and thermal Enthalpies -704.524224 Eh
Sum of electronic and thermal Free Energies -704.586414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0270 4.2152 0.9955 4.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2493 -97.2169 -98.2808 -3.9503 -0.4101 -0.0566

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