GENERAL INFO

Title: 000156684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95433
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: -941.767169683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8866 -4.7874 2.9992 5.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2965 -140.5166 -120.8779 4.4689 -11.6861 2.1817

JOB |

Energies

Energy Value Units
SCF Done: -941.767176739 Eh
Zero-point correction 0.373138 Eh
Thermal correction to Energy 0.395357 Eh
Thermal correction to Enthalpy 0.396301 Eh
Thermal correction to Gibbs Free Energy 0.321276 Eh
Sum of electronic and zero-point Energies -941.394039 Eh
Sum of electronic and thermal Energies -941.371820 Eh
Sum of electronic and thermal Enthalpies -941.370876 Eh
Sum of electronic and thermal Free Energies -941.445901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2044 -5.5792 -0.3443 5.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6332 -138.6643 -124.1094 -8.2466 -8.0709 6.4670

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