GENERAL INFO

Title: 000285608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.768473976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9769 2.6784 3.2486 4.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8356 -132.0550 -127.9723 5.6094 3.9312 -6.0587

JOB |

Energies

Energy Value Units
SCF Done: -941.768479945 Eh
Zero-point correction 0.374487 Eh
Thermal correction to Energy 0.396125 Eh
Thermal correction to Enthalpy 0.397069 Eh
Thermal correction to Gibbs Free Energy 0.322550 Eh
Sum of electronic and zero-point Energies -941.393993 Eh
Sum of electronic and thermal Energies -941.372355 Eh
Sum of electronic and thermal Enthalpies -941.371410 Eh
Sum of electronic and thermal Free Energies -941.445930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0405 -3.7990 1.7436 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1016 -135.9241 -124.0085 7.0589 -1.5666 2.1381

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