GENERAL INFO

Title: 000117045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1074.54712144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3002 -2.0505 -1.0574 4.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3072 -130.2079 -146.1544 -12.4191 8.9906 -0.9767

JOB |

Energies

Energy Value Units
SCF Done: -1074.54708035 Eh
Zero-point correction 0.423648 Eh
Thermal correction to Energy 0.448149 Eh
Thermal correction to Enthalpy 0.449093 Eh
Thermal correction to Gibbs Free Energy 0.366337 Eh
Sum of electronic and zero-point Energies -1074.123433 Eh
Sum of electronic and thermal Energies -1074.098932 Eh
Sum of electronic and thermal Enthalpies -1074.097988 Eh
Sum of electronic and thermal Free Energies -1074.180744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8790 2.6422 -0.5328 3.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6551 -129.6023 -146.5502 -12.3901 -7.1154 0.3452

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