GENERAL INFO

Title: 000158881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 2
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: -1095.15755695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8757 0.6679 -2.5704 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8856 -144.5891 -149.1676 3.5002 2.1556 -0.5265

JOB |

Energies

Energy Value Units
SCF Done: -1095.15755262 Eh
Zero-point correction 0.419465 Eh
Thermal correction to Energy 0.443712 Eh
Thermal correction to Enthalpy 0.444656 Eh
Thermal correction to Gibbs Free Energy 0.363661 Eh
Sum of electronic and zero-point Energies -1094.738087 Eh
Sum of electronic and thermal Energies -1094.713841 Eh
Sum of electronic and thermal Enthalpies -1094.712897 Eh
Sum of electronic and thermal Free Energies -1094.793891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 0.3249 2.6772 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8441 -144.1434 -148.3338 -2.5433 1.1081 0.6493

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