GENERAL INFO

Title: 000170097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1017.87994467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8184 0.1833 -1.6069 7.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5889 -143.3169 -139.6206 6.2824 -2.2475 6.0469

JOB |

Energies

Energy Value Units
SCF Done: -1017.87996290 Eh
Zero-point correction 0.384357 Eh
Thermal correction to Energy 0.408498 Eh
Thermal correction to Enthalpy 0.409442 Eh
Thermal correction to Gibbs Free Energy 0.323859 Eh
Sum of electronic and zero-point Energies -1017.495606 Eh
Sum of electronic and thermal Energies -1017.471465 Eh
Sum of electronic and thermal Enthalpies -1017.470521 Eh
Sum of electronic and thermal Free Energies -1017.556104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8129 -0.0584 1.6424 7.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7170 -140.8536 -142.2574 -6.2289 -4.3028 -6.3324

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