GENERAL INFO

Title: 000047918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30819
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: -648.441002841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.8108 0.8247 3.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3725 -84.7039 -80.2606 0.0016 -0.0007 0.8531

JOB |

Energies

Energy Value Units
SCF Done: -648.441365143 Eh
Zero-point correction 0.229776 Eh
Thermal correction to Energy 0.241262 Eh
Thermal correction to Enthalpy 0.242206 Eh
Thermal correction to Gibbs Free Energy 0.192874 Eh
Sum of electronic and zero-point Energies -648.211589 Eh
Sum of electronic and thermal Energies -648.200103 Eh
Sum of electronic and thermal Enthalpies -648.199159 Eh
Sum of electronic and thermal Free Energies -648.248491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.8990 0.0421 3.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3710 -83.8257 -80.8497 -0.0009 0.0001 -1.9234

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