GENERAL INFO

Title: 000178743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -555.213908549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7597 -1.4686 -0.0111 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9995 -65.5409 -73.6283 3.9725 0.2449 1.1455

JOB |

Energies

Energy Value Units
SCF Done: -555.213901035 Eh
Zero-point correction 0.204519 Eh
Thermal correction to Energy 0.216941 Eh
Thermal correction to Enthalpy 0.217885 Eh
Thermal correction to Gibbs Free Energy 0.165762 Eh
Sum of electronic and zero-point Energies -555.009382 Eh
Sum of electronic and thermal Energies -554.996960 Eh
Sum of electronic and thermal Enthalpies -554.996016 Eh
Sum of electronic and thermal Free Energies -555.048139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7352 -1.5287 -0.0610 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6894 -65.5171 -73.7372 3.4333 -0.0364 0.7861

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