GENERAL INFO

Title: 000137414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.214372846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1324 1.6528 -0.0035 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7007 -59.0443 -72.9469 -3.4715 0.0099 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -444.214373542 Eh
Zero-point correction 0.224960 Eh
Thermal correction to Energy 0.237111 Eh
Thermal correction to Enthalpy 0.238055 Eh
Thermal correction to Gibbs Free Energy 0.187363 Eh
Sum of electronic and zero-point Energies -443.989414 Eh
Sum of electronic and thermal Energies -443.977262 Eh
Sum of electronic and thermal Enthalpies -443.976318 Eh
Sum of electronic and thermal Free Energies -444.027010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 1.6516 0.0029 2.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5923 -59.2233 -72.9469 3.4857 0.0078 0.0080

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