GENERAL INFO

Title: 000046541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31112
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: -941.786094830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1988 -1.5970 0.2251 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5120 -131.1435 -128.9543 2.3194 -2.0695 -2.8187

JOB |

Energies

Energy Value Units
SCF Done: -941.786092714 Eh
Zero-point correction 0.378973 Eh
Thermal correction to Energy 0.398688 Eh
Thermal correction to Enthalpy 0.399632 Eh
Thermal correction to Gibbs Free Energy 0.329045 Eh
Sum of electronic and zero-point Energies -941.407120 Eh
Sum of electronic and thermal Energies -941.387405 Eh
Sum of electronic and thermal Enthalpies -941.386460 Eh
Sum of electronic and thermal Free Energies -941.457047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2852 -1.5269 -0.2356 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1862 -130.5384 -129.0735 -3.1927 -1.7829 2.8822

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