GENERAL INFO

Title: 000052899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33656
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: -650.734300863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 -0.0797 -0.4309 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3882 -65.0185 -92.5570 7.6120 3.0101 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -650.734314822 Eh
Zero-point correction 0.258002 Eh
Thermal correction to Energy 0.272671 Eh
Thermal correction to Enthalpy 0.273615 Eh
Thermal correction to Gibbs Free Energy 0.216200 Eh
Sum of electronic and zero-point Energies -650.476313 Eh
Sum of electronic and thermal Energies -650.461644 Eh
Sum of electronic and thermal Enthalpies -650.460700 Eh
Sum of electronic and thermal Free Energies -650.518115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6988 0.0218 -0.4286 1.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6643 -66.0090 -92.5457 9.4414 3.1364 1.2620

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