GENERAL INFO

Title: 000060079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1134.61881584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 1.0741 -1.6718 2.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4170 -156.4312 -161.2766 3.1184 -9.5734 -0.9400

JOB |

Energies

Energy Value Units
SCF Done: -1134.61872841 Eh
Zero-point correction 0.460262 Eh
Thermal correction to Energy 0.486961 Eh
Thermal correction to Enthalpy 0.487905 Eh
Thermal correction to Gibbs Free Energy 0.399491 Eh
Sum of electronic and zero-point Energies -1134.158467 Eh
Sum of electronic and thermal Energies -1134.131768 Eh
Sum of electronic and thermal Enthalpies -1134.130823 Eh
Sum of electronic and thermal Free Energies -1134.219238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3169 1.0719 -1.2860 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9512 -155.2974 -162.3800 -9.8193 -5.1677 3.1542

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