GENERAL INFO

Title: 000161339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.397298677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2832 0.7637 0.6669 3.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9420 -100.1460 -84.8632 -3.3404 0.6576 -1.1330

JOB |

Energies

Energy Value Units
SCF Done: -669.397297707 Eh
Zero-point correction 0.222776 Eh
Thermal correction to Energy 0.237104 Eh
Thermal correction to Enthalpy 0.238049 Eh
Thermal correction to Gibbs Free Energy 0.181657 Eh
Sum of electronic and zero-point Energies -669.174522 Eh
Sum of electronic and thermal Energies -669.160193 Eh
Sum of electronic and thermal Enthalpies -669.159249 Eh
Sum of electronic and thermal Free Energies -669.215641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3398 -0.7812 0.2013 3.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5128 -100.2424 -84.8135 -3.4392 0.6716 0.2377

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