GENERAL INFO

Title: 000155352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96122
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: -866.638394390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -3.4446 0.9190 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8813 -125.0520 -127.0854 -2.5103 3.2774 -0.3844

JOB |

Energies

Energy Value Units
SCF Done: -866.638408383 Eh
Zero-point correction 0.369322 Eh
Thermal correction to Energy 0.390478 Eh
Thermal correction to Enthalpy 0.391422 Eh
Thermal correction to Gibbs Free Energy 0.317564 Eh
Sum of electronic and zero-point Energies -866.269086 Eh
Sum of electronic and thermal Energies -866.247930 Eh
Sum of electronic and thermal Enthalpies -866.246986 Eh
Sum of electronic and thermal Free Energies -866.320844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8264 3.5248 -0.5587 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2169 -124.8809 -127.2543 -3.8858 -1.2412 -0.0609

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