GENERAL INFO

Title: 000065691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.940965521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 -0.0928 0.3107 1.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8323 -121.2142 -127.4544 7.1326 8.3539 -1.0245

JOB |

Energies

Energy Value Units
SCF Done: -942.940962671 Eh
Zero-point correction 0.396135 Eh
Thermal correction to Energy 0.418642 Eh
Thermal correction to Enthalpy 0.419586 Eh
Thermal correction to Gibbs Free Energy 0.342825 Eh
Sum of electronic and zero-point Energies -942.544827 Eh
Sum of electronic and thermal Energies -942.522321 Eh
Sum of electronic and thermal Enthalpies -942.521377 Eh
Sum of electronic and thermal Free Energies -942.598138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8007 -0.0103 -0.7157 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1318 -123.1548 -132.3817 -1.1682 -11.2340 1.0641

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