GENERAL INFO

Title: 000070985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.417991593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8615 -2.0895 -0.5870 6.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3847 -59.1620 -68.2450 7.7822 -1.5656 -0.0660

JOB |

Energies

Energy Value Units
SCF Done: -554.417991698 Eh
Zero-point correction 0.196698 Eh
Thermal correction to Energy 0.208872 Eh
Thermal correction to Enthalpy 0.209816 Eh
Thermal correction to Gibbs Free Energy 0.156882 Eh
Sum of electronic and zero-point Energies -554.221294 Eh
Sum of electronic and thermal Energies -554.209120 Eh
Sum of electronic and thermal Enthalpies -554.208175 Eh
Sum of electronic and thermal Free Energies -554.261109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8391 -1.9671 -0.7131 6.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2892 -59.4329 -68.1934 7.6540 -2.0611 -0.1293

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