GENERAL INFO

Title: 000170779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.59157010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2952 -10.1136 -0.5890 13.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8953 -118.4104 -140.1557 0.1969 -2.2685 -6.3847

JOB |

Energies

Energy Value Units
SCF Done: -1111.59161589 Eh
Zero-point correction 0.431253 Eh
Thermal correction to Energy 0.450653 Eh
Thermal correction to Enthalpy 0.451598 Eh
Thermal correction to Gibbs Free Energy 0.386278 Eh
Sum of electronic and zero-point Energies -1111.160363 Eh
Sum of electronic and thermal Energies -1111.140963 Eh
Sum of electronic and thermal Enthalpies -1111.140018 Eh
Sum of electronic and thermal Free Energies -1111.205338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2978 -9.6246 0.8856 13.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3466 -118.6261 -140.3980 0.7230 -2.1421 6.0581

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