GENERAL INFO

Title: sm0-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -515.567303282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1489 6.4652 -0.5609 7.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8114 -11.3560 -62.6588 9.8857 -1.3683 -3.1590

JOB |

Energies

Energy Value Units
SCF Done: -515.567303282 Eh
Zero-point correction 0.172216 Eh
Thermal correction to Energy 0.182979 Eh
Thermal correction to Enthalpy 0.183924 Eh
Thermal correction to Gibbs Free Energy 0.135447 Eh
Sum of electronic and zero-point Energies -515.395087 Eh
Sum of electronic and thermal Energies -515.384324 Eh
Sum of electronic and thermal Enthalpies -515.383380 Eh
Sum of electronic and thermal Free Energies -515.431856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1489 6.4652 -0.5609 7.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8114 -11.3560 -62.6588 9.8857 -1.3683 -3.1590

Report data Creative Commons License
This HTML file Creative Commons License