GENERAL INFO

Title: 000099696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.48055597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1217 -0.1956 2.2028 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7140 -157.0012 -146.9943 12.4845 2.1230 7.5142

JOB |

Energies

Energy Value Units
SCF Done: -1059.48060913 Eh
Zero-point correction 0.460266 Eh
Thermal correction to Energy 0.484670 Eh
Thermal correction to Enthalpy 0.485614 Eh
Thermal correction to Gibbs Free Energy 0.404351 Eh
Sum of electronic and zero-point Energies -1059.020343 Eh
Sum of electronic and thermal Energies -1058.995939 Eh
Sum of electronic and thermal Enthalpies -1058.994995 Eh
Sum of electronic and thermal Free Energies -1059.076258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1552 -0.0517 -2.1632 3.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0649 -154.9790 -148.6488 -12.6068 0.3234 -8.4099

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