GENERAL INFO

Title: 000210613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N
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: -829.515117841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 0.5683 -0.1336 1.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0275 -116.9468 -130.5531 -4.2920 -0.4102 1.9400

JOB |

Energies

Energy Value Units
SCF Done: -829.515082255 Eh
Zero-point correction 0.372807 Eh
Thermal correction to Energy 0.392503 Eh
Thermal correction to Enthalpy 0.393447 Eh
Thermal correction to Gibbs Free Energy 0.321179 Eh
Sum of electronic and zero-point Energies -829.142276 Eh
Sum of electronic and thermal Energies -829.122580 Eh
Sum of electronic and thermal Enthalpies -829.121636 Eh
Sum of electronic and thermal Free Energies -829.193903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1639 1.1303 -0.1082 1.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6446 -118.9463 -130.1400 2.7991 -3.0379 1.1299

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