GENERAL INFO

Title: 000112181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.15854242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8417 -7.8559 -1.0409 12.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8614 -148.0342 -156.0984 -21.0283 15.2337 -3.7709

JOB |

Energies

Energy Value Units
SCF Done: -1089.15852494 Eh
Zero-point correction 0.387504 Eh
Thermal correction to Energy 0.413332 Eh
Thermal correction to Enthalpy 0.414276 Eh
Thermal correction to Gibbs Free Energy 0.325831 Eh
Sum of electronic and zero-point Energies -1088.771021 Eh
Sum of electronic and thermal Energies -1088.745193 Eh
Sum of electronic and thermal Enthalpies -1088.744249 Eh
Sum of electronic and thermal Free Energies -1088.832694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0860 7.3269 -2.0608 12.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6583 -145.2429 -155.2034 -21.0585 -10.4303 5.7157

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