GENERAL INFO

Title: 000060519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1016.64957031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4261 3.4660 -2.8471 5.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1468 -141.4092 -136.3661 13.0460 -12.1437 -3.1859

JOB |

Energies

Energy Value Units
SCF Done: -1016.64953248 Eh
Zero-point correction 0.367643 Eh
Thermal correction to Energy 0.388010 Eh
Thermal correction to Enthalpy 0.388954 Eh
Thermal correction to Gibbs Free Energy 0.313847 Eh
Sum of electronic and zero-point Energies -1016.281890 Eh
Sum of electronic and thermal Energies -1016.261522 Eh
Sum of electronic and thermal Enthalpies -1016.260578 Eh
Sum of electronic and thermal Free Energies -1016.335685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3629 -4.4834 0.5630 5.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3403 -135.7079 -142.3298 17.2916 -0.9804 3.3271

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