GENERAL INFO

Title: 000139401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.714864595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6448 3.3996 0.7734 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8929 -60.4682 -61.0583 4.7244 -0.0035 -0.8192

JOB |

Energies

Energy Value Units
SCF Done: -476.714858864 Eh
Zero-point correction 0.149340 Eh
Thermal correction to Energy 0.159448 Eh
Thermal correction to Enthalpy 0.160392 Eh
Thermal correction to Gibbs Free Energy 0.112760 Eh
Sum of electronic and zero-point Energies -476.565519 Eh
Sum of electronic and thermal Energies -476.555411 Eh
Sum of electronic and thermal Enthalpies -476.554467 Eh
Sum of electronic and thermal Free Energies -476.602099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 -3.4656 0.4266 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6624 -61.4396 -60.9247 4.3037 -0.0254 0.8111

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