GENERAL INFO

Title: 000279798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2
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: -994.607124295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7027 1.1717 -3.6376 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5675 -130.3060 -127.5999 7.5005 -11.2181 4.1290

JOB |

Energies

Energy Value Units
SCF Done: -994.607163395 Eh
Zero-point correction 0.346320 Eh
Thermal correction to Energy 0.366817 Eh
Thermal correction to Enthalpy 0.367762 Eh
Thermal correction to Gibbs Free Energy 0.296731 Eh
Sum of electronic and zero-point Energies -994.260843 Eh
Sum of electronic and thermal Energies -994.240346 Eh
Sum of electronic and thermal Enthalpies -994.239402 Eh
Sum of electronic and thermal Free Energies -994.310432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4187 1.3225 3.7064 4.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1994 -132.0851 -128.4848 -5.5328 -9.7186 -5.9483

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