GENERAL INFO

Title: 000178558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 3
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: -1170.34030707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2379 -0.3383 -0.3309 0.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6834 -150.9273 -163.7763 -8.4535 18.2329 1.7463

JOB |

Energies

Energy Value Units
SCF Done: -1170.34031387 Eh
Zero-point correction 0.424299 Eh
Thermal correction to Energy 0.449813 Eh
Thermal correction to Enthalpy 0.450757 Eh
Thermal correction to Gibbs Free Energy 0.369316 Eh
Sum of electronic and zero-point Energies -1169.916015 Eh
Sum of electronic and thermal Energies -1169.890501 Eh
Sum of electronic and thermal Enthalpies -1169.889557 Eh
Sum of electronic and thermal Free Energies -1169.970998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2407 0.1208 0.4568 0.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4983 -154.8387 -159.0986 16.6795 -11.7248 6.1231

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