GENERAL INFO

Title: 000189837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2
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: -994.691745113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6485 -1.1202 1.1617 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2655 -120.6149 -146.6813 -7.1374 -8.8386 -3.6103

JOB |

Energies

Energy Value Units
SCF Done: -994.691752317 Eh
Zero-point correction 0.348617 Eh
Thermal correction to Energy 0.369511 Eh
Thermal correction to Enthalpy 0.370455 Eh
Thermal correction to Gibbs Free Energy 0.294723 Eh
Sum of electronic and zero-point Energies -994.343136 Eh
Sum of electronic and thermal Energies -994.322241 Eh
Sum of electronic and thermal Enthalpies -994.321297 Eh
Sum of electronic and thermal Free Energies -994.397029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6038 -1.2061 -1.2503 4.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0424 -120.2545 -146.0966 6.8065 -9.7783 1.2046

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