GENERAL INFO

Title: 000158790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96841
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: -941.736243055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 0.9087 1.1281 1.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8238 -125.6373 -122.7989 1.6025 -11.0262 4.6588

JOB |

Energies

Energy Value Units
SCF Done: -941.736289995 Eh
Zero-point correction 0.377947 Eh
Thermal correction to Energy 0.398133 Eh
Thermal correction to Enthalpy 0.399077 Eh
Thermal correction to Gibbs Free Energy 0.326910 Eh
Sum of electronic and zero-point Energies -941.358343 Eh
Sum of electronic and thermal Energies -941.338157 Eh
Sum of electronic and thermal Enthalpies -941.337213 Eh
Sum of electronic and thermal Free Energies -941.409380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5143 -1.0039 -0.9884 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1198 -124.4388 -124.8537 -0.2321 11.4524 3.7573

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