GENERAL INFO

Title: 000227779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2
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: -921.684734005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3737 -2.1556 -0.1032 2.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8507 -128.1593 -138.8461 3.9250 0.4752 -2.7175

JOB |

Energies

Energy Value Units
SCF Done: -921.684799277 Eh
Zero-point correction 0.373666 Eh
Thermal correction to Energy 0.393501 Eh
Thermal correction to Enthalpy 0.394445 Eh
Thermal correction to Gibbs Free Energy 0.327260 Eh
Sum of electronic and zero-point Energies -921.311133 Eh
Sum of electronic and thermal Energies -921.291298 Eh
Sum of electronic and thermal Enthalpies -921.290354 Eh
Sum of electronic and thermal Free Energies -921.357539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 -2.1721 0.0525 2.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1616 -128.5027 -138.4104 4.3407 0.2133 -3.4746

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