GENERAL INFO

Title: 000141119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73604
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: -648.492249784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7798 0.0022 0.0022 8.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0348 -78.6871 -82.4099 0.0167 0.0097 -1.4976

JOB |

Energies

Energy Value Units
SCF Done: -648.492182065 Eh
Zero-point correction 0.225753 Eh
Thermal correction to Energy 0.240485 Eh
Thermal correction to Enthalpy 0.241429 Eh
Thermal correction to Gibbs Free Energy 0.184582 Eh
Sum of electronic and zero-point Energies -648.266429 Eh
Sum of electronic and thermal Energies -648.251697 Eh
Sum of electronic and thermal Enthalpies -648.250753 Eh
Sum of electronic and thermal Free Energies -648.307600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7806 -0.0002 0.0005 8.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7350 -78.2382 -82.8618 -0.0035 0.0054 0.5998

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