GENERAL INFO

Title: 000049704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33213
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: -1170.31577355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5312 -3.6090 -2.0978 4.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2337 -158.4111 -160.4219 -13.2627 3.2190 4.8401

JOB |

Energies

Energy Value Units
SCF Done: -1170.31569064 Eh
Zero-point correction 0.425936 Eh
Thermal correction to Energy 0.450546 Eh
Thermal correction to Enthalpy 0.451490 Eh
Thermal correction to Gibbs Free Energy 0.369812 Eh
Sum of electronic and zero-point Energies -1169.889754 Eh
Sum of electronic and thermal Energies -1169.865145 Eh
Sum of electronic and thermal Enthalpies -1169.864201 Eh
Sum of electronic and thermal Free Energies -1169.945878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3578 3.8766 1.8014 4.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2936 -158.3668 -161.3041 12.7833 -4.3388 4.3276

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