GENERAL INFO

Title: 000012949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1188.82449039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 -0.0407 1.7413 1.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9223 -152.5884 -160.8554 -2.7761 0.9159 7.7864

JOB |

Energies

Energy Value Units
SCF Done: -1188.82440589 Eh
Zero-point correction 0.463467 Eh
Thermal correction to Energy 0.486957 Eh
Thermal correction to Enthalpy 0.487901 Eh
Thermal correction to Gibbs Free Energy 0.408032 Eh
Sum of electronic and zero-point Energies -1188.360939 Eh
Sum of electronic and thermal Energies -1188.337449 Eh
Sum of electronic and thermal Enthalpies -1188.336505 Eh
Sum of electronic and thermal Free Energies -1188.416374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 0.1047 1.7353 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5733 -151.5964 -162.0625 -3.3058 0.7481 7.0652

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