GENERAL INFO

Title: 000210986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.503341139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5300 -2.0841 0.3728 3.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8100 -117.2012 -138.8742 0.6478 -3.8994 -3.6093

JOB |

Energies

Energy Value Units
SCF Done: -940.503309889 Eh
Zero-point correction 0.352119 Eh
Thermal correction to Energy 0.372926 Eh
Thermal correction to Enthalpy 0.373870 Eh
Thermal correction to Gibbs Free Energy 0.300124 Eh
Sum of electronic and zero-point Energies -940.151191 Eh
Sum of electronic and thermal Energies -940.130384 Eh
Sum of electronic and thermal Enthalpies -940.129440 Eh
Sum of electronic and thermal Free Energies -940.203186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4590 2.1835 -0.2660 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5561 -116.6580 -139.0353 -0.6021 4.3817 -1.5321

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