GENERAL INFO

Title: 000048916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1171.52261428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2551 -0.0253 2.0967 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8711 -165.2178 -151.7787 -5.7275 -2.9082 10.5651

JOB |

Energies

Energy Value Units
SCF Done: -1171.52249256 Eh
Zero-point correction 0.448178 Eh
Thermal correction to Energy 0.472962 Eh
Thermal correction to Enthalpy 0.473906 Eh
Thermal correction to Gibbs Free Energy 0.390570 Eh
Sum of electronic and zero-point Energies -1171.074314 Eh
Sum of electronic and thermal Energies -1171.049531 Eh
Sum of electronic and thermal Enthalpies -1171.048587 Eh
Sum of electronic and thermal Free Energies -1171.131923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 1.5885 -1.3865 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9070 -143.4326 -169.5374 8.4429 5.9814 -2.8930

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