GENERAL INFO

Title: 000091362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59187
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: -1089.23489951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6721 -2.6412 -0.1992 4.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7242 -124.5819 -150.4145 -2.8070 1.7592 0.2674

JOB |

Energies

Energy Value Units
SCF Done: -1089.23495666 Eh
Zero-point correction 0.392569 Eh
Thermal correction to Energy 0.415778 Eh
Thermal correction to Enthalpy 0.416722 Eh
Thermal correction to Gibbs Free Energy 0.338281 Eh
Sum of electronic and zero-point Energies -1088.842387 Eh
Sum of electronic and thermal Energies -1088.819178 Eh
Sum of electronic and thermal Enthalpies -1088.818234 Eh
Sum of electronic and thermal Free Energies -1088.896676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5266 2.8393 -0.0188 4.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4571 -124.6742 -150.2882 1.4799 -2.0973 -1.8654

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