GENERAL INFO

Title: 000241642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N
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: -365.658219503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8838 1.5229 0.4664 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5247 -51.9673 -54.3066 6.4054 0.4860 -0.1473

JOB |

Energies

Energy Value Units
SCF Done: -365.658235675 Eh
Zero-point correction 0.169847 Eh
Thermal correction to Energy 0.178507 Eh
Thermal correction to Enthalpy 0.179451 Eh
Thermal correction to Gibbs Free Energy 0.136088 Eh
Sum of electronic and zero-point Energies -365.488389 Eh
Sum of electronic and thermal Energies -365.479729 Eh
Sum of electronic and thermal Enthalpies -365.478784 Eh
Sum of electronic and thermal Free Energies -365.522148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8086 1.7161 0.4125 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4988 -52.5888 -54.2993 7.3267 0.3104 -0.1314

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