GENERAL INFO

Title: 000202749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.27515555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 1.5990 -0.4274 1.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6721 -149.2876 -145.2123 -5.3675 -10.4392 -4.9967

JOB |

Energies

Energy Value Units
SCF Done: -1132.27515082 Eh
Zero-point correction 0.422269 Eh
Thermal correction to Energy 0.444450 Eh
Thermal correction to Enthalpy 0.445394 Eh
Thermal correction to Gibbs Free Energy 0.368536 Eh
Sum of electronic and zero-point Energies -1131.852881 Eh
Sum of electronic and thermal Energies -1131.830701 Eh
Sum of electronic and thermal Enthalpies -1131.829757 Eh
Sum of electronic and thermal Free Energies -1131.906615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3440 1.6435 0.0427 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2258 -146.7079 -149.9423 2.1752 -10.7930 5.1992

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