GENERAL INFO

Title: 000161896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -648.585595161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9396 2.9179 -1.1040 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5968 -84.6821 -84.1302 1.5620 4.3073 -3.9922

JOB |

Energies

Energy Value Units
SCF Done: -648.585572480 Eh
Zero-point correction 0.229021 Eh
Thermal correction to Energy 0.243358 Eh
Thermal correction to Enthalpy 0.244303 Eh
Thermal correction to Gibbs Free Energy 0.186273 Eh
Sum of electronic and zero-point Energies -648.356551 Eh
Sum of electronic and thermal Energies -648.342214 Eh
Sum of electronic and thermal Enthalpies -648.341270 Eh
Sum of electronic and thermal Free Energies -648.399300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9625 2.9805 0.8454 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9323 -83.9346 -84.7176 -1.9670 4.6464 4.0638

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