GENERAL INFO

Title: 000036846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23591
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: -1016.63453398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0882 0.4230 -1.1758 1.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8465 -125.6425 -145.1174 4.4694 -6.6134 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -1016.63451988 Eh
Zero-point correction 0.364744 Eh
Thermal correction to Energy 0.385958 Eh
Thermal correction to Enthalpy 0.386902 Eh
Thermal correction to Gibbs Free Energy 0.312995 Eh
Sum of electronic and zero-point Energies -1016.269776 Eh
Sum of electronic and thermal Energies -1016.248562 Eh
Sum of electronic and thermal Enthalpies -1016.247618 Eh
Sum of electronic and thermal Free Energies -1016.321525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1400 -0.4305 -1.1677 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9362 -126.5400 -145.2440 4.2192 6.1021 -0.8753

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