GENERAL INFO

Title: 000253573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.951369403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7349 4.9088 -0.6321 5.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7843 -108.2450 -116.5839 -5.1320 2.1563 1.0613

JOB |

Energies

Energy Value Units
SCF Done: -802.951373972 Eh
Zero-point correction 0.278730 Eh
Thermal correction to Energy 0.296822 Eh
Thermal correction to Enthalpy 0.297767 Eh
Thermal correction to Gibbs Free Energy 0.229250 Eh
Sum of electronic and zero-point Energies -802.672644 Eh
Sum of electronic and thermal Energies -802.654552 Eh
Sum of electronic and thermal Enthalpies -802.653607 Eh
Sum of electronic and thermal Free Energies -802.722124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 -4.8871 -0.7342 5.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6729 -108.4753 -116.6836 -4.7391 -1.9998 -1.0540

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