GENERAL INFO

Title: 000294581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.612988448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9233 -0.5069 0.0005 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5943 -94.2396 -82.6041 -7.2690 0.0005 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -648.612984824 Eh
Zero-point correction 0.230505 Eh
Thermal correction to Energy 0.243324 Eh
Thermal correction to Enthalpy 0.244268 Eh
Thermal correction to Gibbs Free Energy 0.191565 Eh
Sum of electronic and zero-point Energies -648.382479 Eh
Sum of electronic and thermal Energies -648.369661 Eh
Sum of electronic and thermal Enthalpies -648.368717 Eh
Sum of electronic and thermal Free Energies -648.421419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9252 -0.4922 0.0005 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0643 -94.3132 -82.6041 -7.0957 0.0007 0.0020

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