GENERAL INFO

Title: 000060521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45522
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: -1017.84923766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 -1.7231 0.7960 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3047 -139.5070 -140.0678 16.7853 -12.4486 5.6546

JOB |

Energies

Energy Value Units
SCF Done: -1017.84915314 Eh
Zero-point correction 0.390105 Eh
Thermal correction to Energy 0.410072 Eh
Thermal correction to Enthalpy 0.411016 Eh
Thermal correction to Gibbs Free Energy 0.336926 Eh
Sum of electronic and zero-point Energies -1017.459048 Eh
Sum of electronic and thermal Energies -1017.439081 Eh
Sum of electronic and thermal Enthalpies -1017.438137 Eh
Sum of electronic and thermal Free Energies -1017.512227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 -1.8671 -0.2789 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3263 -143.6519 -137.0545 -18.7147 -6.9761 -5.1373

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