GENERAL INFO

Title: 000024415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.947041072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4462 2.1529 2.6687 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0532 -86.0816 -92.8314 2.9933 2.2875 4.1505

JOB |

Energies

Energy Value Units
SCF Done: -651.947041720 Eh
Zero-point correction 0.278962 Eh
Thermal correction to Energy 0.295303 Eh
Thermal correction to Enthalpy 0.296247 Eh
Thermal correction to Gibbs Free Energy 0.234259 Eh
Sum of electronic and zero-point Energies -651.668080 Eh
Sum of electronic and thermal Energies -651.651739 Eh
Sum of electronic and thermal Enthalpies -651.650795 Eh
Sum of electronic and thermal Free Energies -651.712783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 2.9150 -1.7765 3.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1638 -83.9270 -94.9367 -3.0888 0.3743 -0.7403

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