GENERAL INFO

Title: 000173597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.596304527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3207 -0.6954 -0.3872 0.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8360 -46.5893 -46.9343 -4.6508 -3.1336 -1.2844

JOB |

Energies

Energy Value Units
SCF Done: -327.596290010 Eh
Zero-point correction 0.166385 Eh
Thermal correction to Energy 0.173135 Eh
Thermal correction to Enthalpy 0.174079 Eh
Thermal correction to Gibbs Free Energy 0.136076 Eh
Sum of electronic and zero-point Energies -327.429905 Eh
Sum of electronic and thermal Energies -327.423155 Eh
Sum of electronic and thermal Enthalpies -327.422211 Eh
Sum of electronic and thermal Free Energies -327.460214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2638 0.6797 0.4528 0.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0453 -47.3009 -46.9991 4.9049 3.3014 -1.4454

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