GENERAL INFO

Title: 000020015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1
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: -984.340288778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9283 -1.2425 0.9544 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6474 -140.3425 -137.9093 -3.8586 1.2160 4.9753

JOB |

Energies

Energy Value Units
SCF Done: -984.340276617 Eh
Zero-point correction 0.456815 Eh
Thermal correction to Energy 0.479827 Eh
Thermal correction to Enthalpy 0.480772 Eh
Thermal correction to Gibbs Free Energy 0.402484 Eh
Sum of electronic and zero-point Energies -983.883462 Eh
Sum of electronic and thermal Energies -983.860449 Eh
Sum of electronic and thermal Enthalpies -983.859505 Eh
Sum of electronic and thermal Free Energies -983.937793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9377 1.2652 0.9148 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3247 -140.5128 -137.6616 -3.7041 -0.9245 -4.8391

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