GENERAL INFO

Title: 000224577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2
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: -922.830384506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 0.9521 -3.2846 3.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5174 -126.7288 -146.9844 0.0666 5.2085 6.7333

JOB |

Energies

Energy Value Units
SCF Done: -922.830385032 Eh
Zero-point correction 0.396106 Eh
Thermal correction to Energy 0.417063 Eh
Thermal correction to Enthalpy 0.418007 Eh
Thermal correction to Gibbs Free Energy 0.344025 Eh
Sum of electronic and zero-point Energies -922.434279 Eh
Sum of electronic and thermal Energies -922.413322 Eh
Sum of electronic and thermal Enthalpies -922.412378 Eh
Sum of electronic and thermal Free Energies -922.486360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 0.7945 -3.3287 3.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4019 -126.0881 -147.8726 0.2743 5.5218 5.5671

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