GENERAL INFO

Title: 000270777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O
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: -779.652489846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.2798 1.7356 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7725 -96.0628 -108.1640 0.2001 3.3520 -3.4128

JOB |

Energies

Energy Value Units
SCF Done: -779.652486254 Eh
Zero-point correction 0.239511 Eh
Thermal correction to Energy 0.255452 Eh
Thermal correction to Enthalpy 0.256396 Eh
Thermal correction to Gibbs Free Energy 0.193977 Eh
Sum of electronic and zero-point Energies -779.412976 Eh
Sum of electronic and thermal Energies -779.397034 Eh
Sum of electronic and thermal Enthalpies -779.396090 Eh
Sum of electronic and thermal Free Energies -779.458509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0727 0.2365 1.7424 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7356 -96.2631 -108.0710 0.2669 -3.1735 3.6231

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