GENERAL INFO

Title: 000255103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
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: -536.316138704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6268 4.5755 0.8533 5.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6967 -83.4130 -77.6504 -9.9211 -6.1127 -6.2703

JOB |

Energies

Energy Value Units
SCF Done: -536.316145156 Eh
Zero-point correction 0.223621 Eh
Thermal correction to Energy 0.236876 Eh
Thermal correction to Enthalpy 0.237820 Eh
Thermal correction to Gibbs Free Energy 0.182374 Eh
Sum of electronic and zero-point Energies -536.092524 Eh
Sum of electronic and thermal Energies -536.079269 Eh
Sum of electronic and thermal Enthalpies -536.078325 Eh
Sum of electronic and thermal Free Energies -536.133771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5652 3.4268 -3.1998 5.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0028 -76.8180 -85.6085 4.9500 -10.2211 5.9462

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