GENERAL INFO

Title: 000151201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94542
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: -476.678885435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3695 -3.8409 2.3088 6.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0090 -60.7248 -62.7048 9.5404 -2.6604 1.0299

JOB |

Energies

Energy Value Units
SCF Done: -476.678882322 Eh
Zero-point correction 0.149623 Eh
Thermal correction to Energy 0.158989 Eh
Thermal correction to Enthalpy 0.159933 Eh
Thermal correction to Gibbs Free Energy 0.114931 Eh
Sum of electronic and zero-point Energies -476.529259 Eh
Sum of electronic and thermal Energies -476.519894 Eh
Sum of electronic and thermal Enthalpies -476.518950 Eh
Sum of electronic and thermal Free Energies -476.563951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5684 4.2778 -0.0554 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4063 -60.1045 -61.7237 10.0784 -1.0582 -0.5751

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