GENERAL INFO

Title: 000057002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36222
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: -1132.26911466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9223 -0.9041 3.4892 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8686 -144.8783 -149.8447 -5.6568 1.1663 -0.8415

JOB |

Energies

Energy Value Units
SCF Done: -1132.26912809 Eh
Zero-point correction 0.421832 Eh
Thermal correction to Energy 0.444801 Eh
Thermal correction to Enthalpy 0.445745 Eh
Thermal correction to Gibbs Free Energy 0.368751 Eh
Sum of electronic and zero-point Energies -1131.847297 Eh
Sum of electronic and thermal Energies -1131.824327 Eh
Sum of electronic and thermal Enthalpies -1131.823383 Eh
Sum of electronic and thermal Free Energies -1131.900377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2129 -0.5427 -3.3028 4.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2331 -141.9138 -150.0170 4.0036 0.6282 0.3866

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