GENERAL INFO

Title: 000288907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N
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: -867.587120193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 -1.7300 -0.7402 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4152 -120.6855 -128.3959 1.6109 2.3358 1.3508

JOB |

Energies

Energy Value Units
SCF Done: -867.587049584 Eh
Zero-point correction 0.382131 Eh
Thermal correction to Energy 0.399766 Eh
Thermal correction to Enthalpy 0.400710 Eh
Thermal correction to Gibbs Free Energy 0.335986 Eh
Sum of electronic and zero-point Energies -867.204919 Eh
Sum of electronic and thermal Energies -867.187283 Eh
Sum of electronic and thermal Enthalpies -867.186339 Eh
Sum of electronic and thermal Free Energies -867.251064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 -1.1140 0.6251 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9101 -125.3788 -128.1783 3.3289 0.0900 -2.3380

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