GENERAL INFO

Title: 000040029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1
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: -828.279509253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.7574 -1.2809 1.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5987 -119.2121 -120.6978 1.9583 -1.3070 -0.1292

JOB |

Energies

Energy Value Units
SCF Done: -828.279383409 Eh
Zero-point correction 0.351297 Eh
Thermal correction to Energy 0.370020 Eh
Thermal correction to Enthalpy 0.370964 Eh
Thermal correction to Gibbs Free Energy 0.303130 Eh
Sum of electronic and zero-point Energies -827.928086 Eh
Sum of electronic and thermal Energies -827.909364 Eh
Sum of electronic and thermal Enthalpies -827.908420 Eh
Sum of electronic and thermal Free Energies -827.976253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 0.7238 -1.2963 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1378 -118.6668 -120.7548 1.8528 -1.1616 -0.3274

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