GENERAL INFO

Title: 000288038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.391203594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 -2.6465 1.8702 3.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6199 -91.1848 -98.0291 2.5084 -8.5004 6.1594

JOB |

Energies

Energy Value Units
SCF Done: -669.391211475 Eh
Zero-point correction 0.221610 Eh
Thermal correction to Energy 0.236593 Eh
Thermal correction to Enthalpy 0.237537 Eh
Thermal correction to Gibbs Free Energy 0.176318 Eh
Sum of electronic and zero-point Energies -669.169601 Eh
Sum of electronic and thermal Energies -669.154618 Eh
Sum of electronic and thermal Enthalpies -669.153674 Eh
Sum of electronic and thermal Free Energies -669.214894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 -2.4480 2.0168 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6832 -99.9092 -89.1472 -9.6845 0.0761 3.8033

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