GENERAL INFO

Title: 000144486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 1 P 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: -672.935140772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8965 -0.4093 1.7642 3.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1625 -66.9789 -68.5446 0.0175 -1.2812 0.5769

JOB |

Energies

Energy Value Units
SCF Done: -672.935154571 Eh
Zero-point correction 0.235398 Eh
Thermal correction to Energy 0.249617 Eh
Thermal correction to Enthalpy 0.250561 Eh
Thermal correction to Gibbs Free Energy 0.195493 Eh
Sum of electronic and zero-point Energies -672.699757 Eh
Sum of electronic and thermal Energies -672.685537 Eh
Sum of electronic and thermal Enthalpies -672.684593 Eh
Sum of electronic and thermal Free Energies -672.739662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9426 0.2219 -1.7199 3.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0655 -66.8131 -68.8211 0.5394 -1.7970 0.1268

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