GENERAL INFO

Title: 000200669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -979.795626347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4373 0.0955 0.6211 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4912 -129.4943 -137.7202 -0.2485 0.7512 4.8261

JOB |

Energies

Energy Value Units
SCF Done: -979.795643135 Eh
Zero-point correction 0.382271 Eh
Thermal correction to Energy 0.403511 Eh
Thermal correction to Enthalpy 0.404455 Eh
Thermal correction to Gibbs Free Energy 0.332778 Eh
Sum of electronic and zero-point Energies -979.413372 Eh
Sum of electronic and thermal Energies -979.392132 Eh
Sum of electronic and thermal Enthalpies -979.391188 Eh
Sum of electronic and thermal Free Energies -979.462865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4263 -0.1367 -0.6201 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5778 -129.4897 -137.6992 -0.6858 -0.2186 4.8314

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