GENERAL INFO

Title: 000242466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N
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: -830.706089462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 0.4514 -0.0571 0.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3832 -127.2069 -118.6903 0.7774 2.0027 2.6053

JOB |

Energies

Energy Value Units
SCF Done: -830.706074192 Eh
Zero-point correction 0.396410 Eh
Thermal correction to Energy 0.415855 Eh
Thermal correction to Enthalpy 0.416799 Eh
Thermal correction to Gibbs Free Energy 0.349345 Eh
Sum of electronic and zero-point Energies -830.309664 Eh
Sum of electronic and thermal Energies -830.290219 Eh
Sum of electronic and thermal Enthalpies -830.289275 Eh
Sum of electronic and thermal Free Energies -830.356729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 0.5108 -0.0426 0.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7892 -127.0620 -118.5576 1.1246 1.7127 2.6591

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