GENERAL INFO

Title: 000066158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 1
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: -1012.88150970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8920 0.8677 -2.7170 2.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6727 -106.6137 -137.6973 0.6593 -4.3773 -1.9303

JOB |

Energies

Energy Value Units
SCF Done: -1012.88143601 Eh
Zero-point correction 0.363948 Eh
Thermal correction to Energy 0.387130 Eh
Thermal correction to Enthalpy 0.388074 Eh
Thermal correction to Gibbs Free Energy 0.311499 Eh
Sum of electronic and zero-point Energies -1012.517488 Eh
Sum of electronic and thermal Energies -1012.494306 Eh
Sum of electronic and thermal Enthalpies -1012.493362 Eh
Sum of electronic and thermal Free Energies -1012.569937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -1.1233 -2.6410 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5607 -106.4243 -137.9168 1.3388 2.3188 -1.8346

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