GENERAL INFO

Title: 000082314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.566279227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7569 -1.6093 -1.1698 2.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9024 -77.0384 -89.5082 -8.4525 5.2495 -5.1255

JOB |

Energies

Energy Value Units
SCF Done: -632.566253289 Eh
Zero-point correction 0.239529 Eh
Thermal correction to Energy 0.254522 Eh
Thermal correction to Enthalpy 0.255466 Eh
Thermal correction to Gibbs Free Energy 0.193980 Eh
Sum of electronic and zero-point Energies -632.326724 Eh
Sum of electronic and thermal Energies -632.311732 Eh
Sum of electronic and thermal Enthalpies -632.310787 Eh
Sum of electronic and thermal Free Energies -632.372273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7459 -0.1732 -1.9864 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3804 -79.3220 -87.8493 -9.0982 -3.4470 6.6894

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