GENERAL INFO

Title: 000057129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -817.963665380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -1.6029 -0.7695 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7534 -114.6104 -98.3342 0.2961 8.5292 -6.5899

JOB |

Energies

Energy Value Units
SCF Done: -817.963668172 Eh
Zero-point correction 0.261007 Eh
Thermal correction to Energy 0.278446 Eh
Thermal correction to Enthalpy 0.279390 Eh
Thermal correction to Gibbs Free Energy 0.211025 Eh
Sum of electronic and zero-point Energies -817.702661 Eh
Sum of electronic and thermal Energies -817.685222 Eh
Sum of electronic and thermal Enthalpies -817.684278 Eh
Sum of electronic and thermal Free Energies -817.752643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9531 -1.5795 -0.8053 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8237 -114.3514 -98.7179 0.5609 8.5572 -6.8540

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