GENERAL INFO

Title: 000290967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N
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: -441.793068336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3827 1.0085 -0.0492 2.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2126 -58.7314 -70.9231 1.6788 -0.2050 1.0079

JOB |

Energies

Energy Value Units
SCF Done: -441.793055852 Eh
Zero-point correction 0.182622 Eh
Thermal correction to Energy 0.191960 Eh
Thermal correction to Enthalpy 0.192904 Eh
Thermal correction to Gibbs Free Energy 0.148072 Eh
Sum of electronic and zero-point Energies -441.610434 Eh
Sum of electronic and thermal Energies -441.601096 Eh
Sum of electronic and thermal Enthalpies -441.600152 Eh
Sum of electronic and thermal Free Energies -441.644984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 -0.9348 0.1246 2.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6707 -58.8043 -71.0045 -1.3155 0.1622 -0.2627

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