GENERAL INFO

Title: 000048265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1054.74308992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1532 1.1490 1.6930 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2467 -135.2260 -148.8106 -3.5923 0.3846 6.9375

JOB |

Energies

Energy Value Units
SCF Done: -1054.74302819 Eh
Zero-point correction 0.371320 Eh
Thermal correction to Energy 0.392464 Eh
Thermal correction to Enthalpy 0.393408 Eh
Thermal correction to Gibbs Free Energy 0.317644 Eh
Sum of electronic and zero-point Energies -1054.371708 Eh
Sum of electronic and thermal Energies -1054.350564 Eh
Sum of electronic and thermal Enthalpies -1054.349620 Eh
Sum of electronic and thermal Free Energies -1054.425384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2401 -1.2180 -1.4655 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4952 -134.1562 -150.0301 2.8328 -1.8878 5.2957

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