GENERAL INFO

Title: 000247895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O
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: -782.059532581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.8817 -2.6075 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9171 -103.3833 -101.3489 -0.0141 -0.0148 6.8483

JOB |

Energies

Energy Value Units
SCF Done: -782.059429545 Eh
Zero-point correction 0.285719 Eh
Thermal correction to Energy 0.302594 Eh
Thermal correction to Enthalpy 0.303538 Eh
Thermal correction to Gibbs Free Energy 0.237252 Eh
Sum of electronic and zero-point Energies -781.773710 Eh
Sum of electronic and thermal Energies -781.756836 Eh
Sum of electronic and thermal Enthalpies -781.755892 Eh
Sum of electronic and thermal Free Energies -781.822178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0486 -2.4788 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9193 -104.4420 -100.5638 0.0047 0.0053 6.8015

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