GENERAL INFO

Title: 000241480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.51634864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 -0.9219 -1.3580 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3662 -150.9028 -144.3811 -1.1747 0.8956 -0.5129

JOB |

Energies

Energy Value Units
SCF Done: -1059.51625655 Eh
Zero-point correction 0.458987 Eh
Thermal correction to Energy 0.483171 Eh
Thermal correction to Enthalpy 0.484116 Eh
Thermal correction to Gibbs Free Energy 0.404087 Eh
Sum of electronic and zero-point Energies -1059.057269 Eh
Sum of electronic and thermal Energies -1059.033085 Eh
Sum of electronic and thermal Enthalpies -1059.032141 Eh
Sum of electronic and thermal Free Energies -1059.112169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5183 -0.8398 -1.4063 1.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5431 -150.5853 -144.6923 -2.2119 1.5422 -1.0151

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