GENERAL INFO

Title: 000238531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145445
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: -802.933225611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6651 5.5029 1.2396 5.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6963 -127.2336 -99.6276 0.2295 1.8414 -1.6021

JOB |

Energies

Energy Value Units
SCF Done: -802.933248279 Eh
Zero-point correction 0.280354 Eh
Thermal correction to Energy 0.297527 Eh
Thermal correction to Enthalpy 0.298471 Eh
Thermal correction to Gibbs Free Energy 0.230067 Eh
Sum of electronic and zero-point Energies -802.652894 Eh
Sum of electronic and thermal Energies -802.635721 Eh
Sum of electronic and thermal Enthalpies -802.634777 Eh
Sum of electronic and thermal Free Energies -802.703181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4351 -5.5579 -1.0862 5.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3534 -125.6684 -100.2740 -1.8255 -2.1824 -1.5684

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