GENERAL INFO

Title: 000046279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1172.71095322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3703 -0.9537 -0.2897 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2822 -150.7812 -159.5810 1.4627 -3.7732 -3.9668

JOB |

Energies

Energy Value Units
SCF Done: -1172.71084221 Eh
Zero-point correction 0.468150 Eh
Thermal correction to Energy 0.494521 Eh
Thermal correction to Enthalpy 0.495465 Eh
Thermal correction to Gibbs Free Energy 0.409300 Eh
Sum of electronic and zero-point Energies -1172.242692 Eh
Sum of electronic and thermal Energies -1172.216321 Eh
Sum of electronic and thermal Enthalpies -1172.215377 Eh
Sum of electronic and thermal Free Energies -1172.301543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1796 -1.3308 0.3056 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2305 -151.2872 -160.1072 -2.5112 -4.0321 2.8229

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