GENERAL INFO

Title: 000201596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.585413875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2098 1.3369 1.1127 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3150 -116.1668 -130.3376 -0.8304 2.1831 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -866.585382004 Eh
Zero-point correction 0.368929 Eh
Thermal correction to Energy 0.389966 Eh
Thermal correction to Enthalpy 0.390911 Eh
Thermal correction to Gibbs Free Energy 0.317420 Eh
Sum of electronic and zero-point Energies -866.216453 Eh
Sum of electronic and thermal Energies -866.195416 Eh
Sum of electronic and thermal Enthalpies -866.194471 Eh
Sum of electronic and thermal Free Energies -866.267962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0902 -1.3764 -1.1859 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7480 -116.4095 -130.4150 0.9320 -1.3734 0.1031

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