GENERAL INFO

Title: 000050664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32776
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: -1016.69461193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 -0.3898 -1.7422 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2443 -134.1380 -144.9677 -5.7025 -6.3974 2.8350

JOB |

Energies

Energy Value Units
SCF Done: -1016.69464221 Eh
Zero-point correction 0.369695 Eh
Thermal correction to Energy 0.388742 Eh
Thermal correction to Enthalpy 0.389686 Eh
Thermal correction to Gibbs Free Energy 0.320901 Eh
Sum of electronic and zero-point Energies -1016.324947 Eh
Sum of electronic and thermal Energies -1016.305900 Eh
Sum of electronic and thermal Enthalpies -1016.304956 Eh
Sum of electronic and thermal Free Energies -1016.373741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4693 -0.5142 -1.7241 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1677 -133.5928 -145.1394 -6.2848 -5.7944 2.4072

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