GENERAL INFO

Title: 000014993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1018.80514534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1631 -0.0093 -1.2007 1.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8911 -135.6498 -142.6931 0.0322 9.9093 -0.0423

JOB |

Energies

Energy Value Units
SCF Done: -1018.80509700 Eh
Zero-point correction 0.397641 Eh
Thermal correction to Energy 0.418136 Eh
Thermal correction to Enthalpy 0.419080 Eh
Thermal correction to Gibbs Free Energy 0.349144 Eh
Sum of electronic and zero-point Energies -1018.407455 Eh
Sum of electronic and thermal Energies -1018.386961 Eh
Sum of electronic and thermal Enthalpies -1018.386017 Eh
Sum of electronic and thermal Free Energies -1018.455953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2036 1.1598 -0.0040 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3680 -141.8847 -135.6495 -9.4044 0.0306 0.0287

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