GENERAL INFO

Title: 000258786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.552272370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8950 0.0476 -0.8521 1.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0335 -96.1022 -95.6099 -0.9777 -0.7431 1.1314

JOB |

Energies

Energy Value Units
SCF Done: -603.552312023 Eh
Zero-point correction 0.382090 Eh
Thermal correction to Energy 0.399092 Eh
Thermal correction to Enthalpy 0.400036 Eh
Thermal correction to Gibbs Free Energy 0.336784 Eh
Sum of electronic and zero-point Energies -603.170222 Eh
Sum of electronic and thermal Energies -603.153220 Eh
Sum of electronic and thermal Enthalpies -603.152276 Eh
Sum of electronic and thermal Free Energies -603.215528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9278 0.2052 0.7921 1.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6913 -96.0811 -95.9127 0.6772 0.8970 1.0704

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