GENERAL INFO

Title: 000045462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1020.00917069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 -0.8018 -0.0069 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7833 -138.1342 -144.3809 1.5788 3.2972 -1.7260

JOB |

Energies

Energy Value Units
SCF Done: -1020.00915081 Eh
Zero-point correction 0.415969 Eh
Thermal correction to Energy 0.438659 Eh
Thermal correction to Enthalpy 0.439603 Eh
Thermal correction to Gibbs Free Energy 0.360128 Eh
Sum of electronic and zero-point Energies -1019.593182 Eh
Sum of electronic and thermal Energies -1019.570492 Eh
Sum of electronic and thermal Enthalpies -1019.569547 Eh
Sum of electronic and thermal Free Energies -1019.649023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.0315 -0.0296 1.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7280 -139.1679 -144.5298 1.5484 -2.5603 2.5408

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