GENERAL INFO

Title: 000013773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.654136259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 -0.3437 2.8782 2.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5707 -124.1869 -131.3245 -3.7708 -4.7946 -6.0253

JOB |

Energies

Energy Value Units
SCF Done: -904.654116279 Eh
Zero-point correction 0.377674 Eh
Thermal correction to Energy 0.398075 Eh
Thermal correction to Enthalpy 0.399019 Eh
Thermal correction to Gibbs Free Energy 0.323317 Eh
Sum of electronic and zero-point Energies -904.276442 Eh
Sum of electronic and thermal Energies -904.256041 Eh
Sum of electronic and thermal Enthalpies -904.255097 Eh
Sum of electronic and thermal Free Energies -904.330799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 0.1098 2.9019 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8457 -126.3816 -129.2110 -4.7243 -4.0059 -6.4549

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