GENERAL INFO

Title: 000030537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1
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: -650.736118211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9878 -0.7497 -0.5752 1.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9615 -83.8031 -92.7841 1.9190 1.6425 1.8363

JOB |

Energies

Energy Value Units
SCF Done: -650.736101392 Eh
Zero-point correction 0.257006 Eh
Thermal correction to Energy 0.272425 Eh
Thermal correction to Enthalpy 0.273369 Eh
Thermal correction to Gibbs Free Energy 0.213327 Eh
Sum of electronic and zero-point Energies -650.479095 Eh
Sum of electronic and thermal Energies -650.463676 Eh
Sum of electronic and thermal Enthalpies -650.462732 Eh
Sum of electronic and thermal Free Energies -650.522774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.9671 -0.2595 1.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8342 -83.9508 -92.8536 1.6990 -1.2852 1.5087

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