GENERAL INFO

Title: 000058897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38061
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: -648.609322020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 2.0045 0.4157 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4461 -74.4634 -83.3886 16.1920 -3.6154 -5.2475

JOB |

Energies

Energy Value Units
SCF Done: -648.609292103 Eh
Zero-point correction 0.228777 Eh
Thermal correction to Energy 0.242968 Eh
Thermal correction to Enthalpy 0.243912 Eh
Thermal correction to Gibbs Free Energy 0.186771 Eh
Sum of electronic and zero-point Energies -648.380515 Eh
Sum of electronic and thermal Energies -648.366324 Eh
Sum of electronic and thermal Enthalpies -648.365380 Eh
Sum of electronic and thermal Free Energies -648.422521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8171 -2.1066 0.4126 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9706 -75.9283 -84.3756 15.9415 2.2249 3.7759

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