GENERAL INFO

Title: 000249460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO
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: -942.734178393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9102 4.4179 0.5189 7.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5283 -136.1243 -141.2880 5.1767 0.5390 -3.3489

JOB |

Energies

Energy Value Units
SCF Done: -942.734164321 Eh
Zero-point correction 0.382335 Eh
Thermal correction to Energy 0.404060 Eh
Thermal correction to Enthalpy 0.405004 Eh
Thermal correction to Gibbs Free Energy 0.331079 Eh
Sum of electronic and zero-point Energies -942.351829 Eh
Sum of electronic and thermal Energies -942.330105 Eh
Sum of electronic and thermal Enthalpies -942.329160 Eh
Sum of electronic and thermal Free Energies -942.403085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7827 4.6128 -0.1011 7.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9681 -138.4309 -140.1852 4.9578 -1.6290 -3.3768

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