GENERAL INFO

Title: 000205539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2
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: -885.974441163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0766 0.6870 -0.3529 0.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0624 -129.3269 -130.2135 5.3051 1.8111 0.4973

JOB |

Energies

Energy Value Units
SCF Done: -885.974375123 Eh
Zero-point correction 0.413365 Eh
Thermal correction to Energy 0.434036 Eh
Thermal correction to Enthalpy 0.434980 Eh
Thermal correction to Gibbs Free Energy 0.362463 Eh
Sum of electronic and zero-point Energies -885.561011 Eh
Sum of electronic and thermal Energies -885.540339 Eh
Sum of electronic and thermal Enthalpies -885.539395 Eh
Sum of electronic and thermal Free Energies -885.611912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 -0.7057 -0.3228 0.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3385 -130.1364 -130.1602 4.7203 -2.1530 -0.4041

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