GENERAL INFO

Title: 000017978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.43518543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4920 -0.8442 -1.0840 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2867 -154.2325 -145.6783 4.0001 1.8993 -1.4224

JOB |

Energies

Energy Value Units
SCF Done: -1133.43507257 Eh
Zero-point correction 0.441199 Eh
Thermal correction to Energy 0.465467 Eh
Thermal correction to Enthalpy 0.466411 Eh
Thermal correction to Gibbs Free Energy 0.385826 Eh
Sum of electronic and zero-point Energies -1132.993874 Eh
Sum of electronic and thermal Energies -1132.969606 Eh
Sum of electronic and thermal Enthalpies -1132.968662 Eh
Sum of electronic and thermal Free Energies -1133.049246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 0.4168 -1.2790 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9370 -152.8357 -147.3332 2.0092 -2.3257 3.8581

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