GENERAL INFO

Title: 000037079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.210808165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.4322 -0.9903 1.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6324 -53.7488 -52.7202 0.9157 -3.2354 2.1273

JOB |

Energies

Energy Value Units
SCF Done: -331.210783782 Eh
Zero-point correction 0.229955 Eh
Thermal correction to Energy 0.241253 Eh
Thermal correction to Enthalpy 0.242197 Eh
Thermal correction to Gibbs Free Energy 0.192445 Eh
Sum of electronic and zero-point Energies -330.980829 Eh
Sum of electronic and thermal Energies -330.969531 Eh
Sum of electronic and thermal Enthalpies -330.968587 Eh
Sum of electronic and thermal Free Energies -331.018339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.3803 1.0114 1.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5879 -53.5519 -53.0028 -0.7278 -3.2564 -2.2247

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