GENERAL INFO

Title: 000242561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145952
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: -941.776470461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7823 -2.4458 0.4774 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2360 -116.5969 -128.8969 -15.8828 -3.0021 3.0782

JOB |

Energies

Energy Value Units
SCF Done: -941.776480746 Eh
Zero-point correction 0.376140 Eh
Thermal correction to Energy 0.396919 Eh
Thermal correction to Enthalpy 0.397863 Eh
Thermal correction to Gibbs Free Energy 0.326394 Eh
Sum of electronic and zero-point Energies -941.400341 Eh
Sum of electronic and thermal Energies -941.379562 Eh
Sum of electronic and thermal Enthalpies -941.378618 Eh
Sum of electronic and thermal Free Energies -941.450086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6442 2.3217 1.0082 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2974 -114.1917 -129.7376 -13.9178 -0.1271 -0.1397

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