GENERAL INFO

Title: 000256477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162770
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: -603.570358509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2502 -4.0852 -0.6604 4.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9104 -114.6515 -94.2613 1.1577 0.0197 -0.6143

JOB |

Energies

Energy Value Units
SCF Done: -603.570327231 Eh
Zero-point correction 0.379002 Eh
Thermal correction to Energy 0.398857 Eh
Thermal correction to Enthalpy 0.399801 Eh
Thermal correction to Gibbs Free Energy 0.329455 Eh
Sum of electronic and zero-point Energies -603.191325 Eh
Sum of electronic and thermal Energies -603.171470 Eh
Sum of electronic and thermal Enthalpies -603.170526 Eh
Sum of electronic and thermal Free Energies -603.240873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 4.1253 0.4155 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8433 -115.7280 -94.2463 -0.0984 0.0101 0.6280

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