GENERAL INFO

Title: 000282407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.442576150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0721 -2.8466 1.1131 3.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7115 -106.7871 -130.8834 1.1863 -10.5579 4.5355

JOB |

Energies

Energy Value Units
SCF Done: -865.442602454 Eh
Zero-point correction 0.349400 Eh
Thermal correction to Energy 0.369025 Eh
Thermal correction to Enthalpy 0.369969 Eh
Thermal correction to Gibbs Free Energy 0.300135 Eh
Sum of electronic and zero-point Energies -865.093203 Eh
Sum of electronic and thermal Energies -865.073578 Eh
Sum of electronic and thermal Enthalpies -865.072634 Eh
Sum of electronic and thermal Free Energies -865.142467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 2.9080 0.8665 3.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1647 -107.5123 -130.4247 1.3943 10.4286 -6.5269

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