GENERAL INFO

Title: 000134299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.337944904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7383 -2.4334 -1.3343 2.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4581 -75.7908 -83.5512 -12.9459 3.2116 0.7469

JOB |

Energies

Energy Value Units
SCF Done: -631.337931646 Eh
Zero-point correction 0.220316 Eh
Thermal correction to Energy 0.232225 Eh
Thermal correction to Enthalpy 0.233169 Eh
Thermal correction to Gibbs Free Energy 0.183337 Eh
Sum of electronic and zero-point Energies -631.117615 Eh
Sum of electronic and thermal Energies -631.105707 Eh
Sum of electronic and thermal Enthalpies -631.104762 Eh
Sum of electronic and thermal Free Energies -631.154595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7900 2.3824 -1.3951 2.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0687 -74.8168 -83.5776 -12.9076 -2.9234 -0.8761

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