GENERAL INFO

Title: 000142699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.750464693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3874 0.9846 -0.9864 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2090 -136.0912 -124.9993 -3.5117 -15.8564 0.7579

JOB |

Energies

Energy Value Units
SCF Done: -941.750469428 Eh
Zero-point correction 0.373151 Eh
Thermal correction to Energy 0.395410 Eh
Thermal correction to Enthalpy 0.396354 Eh
Thermal correction to Gibbs Free Energy 0.318213 Eh
Sum of electronic and zero-point Energies -941.377318 Eh
Sum of electronic and thermal Energies -941.355060 Eh
Sum of electronic and thermal Enthalpies -941.354115 Eh
Sum of electronic and thermal Free Energies -941.432256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3978 -1.0170 -0.9269 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8878 -124.7134 -136.1909 -15.7373 4.8707 -1.3564

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