GENERAL INFO

Title: 000155720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -904.637817221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2337 0.7030 0.1485 1.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2063 -117.1525 -131.3175 -11.6174 -0.1203 -4.9728

JOB |

Energies

Energy Value Units
SCF Done: -904.637825768 Eh
Zero-point correction 0.376761 Eh
Thermal correction to Energy 0.397404 Eh
Thermal correction to Enthalpy 0.398349 Eh
Thermal correction to Gibbs Free Energy 0.326459 Eh
Sum of electronic and zero-point Energies -904.261065 Eh
Sum of electronic and thermal Energies -904.240421 Eh
Sum of electronic and thermal Enthalpies -904.239477 Eh
Sum of electronic and thermal Free Energies -904.311367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 0.8583 -0.1385 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4388 -120.3941 -131.1318 12.2208 0.8037 5.1118

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