GENERAL INFO

Title: 000251503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.665700202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1401 4.6771 -0.1141 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4966 -60.7846 -52.2497 -4.8378 4.9142 -1.0481

JOB |

Energies

Energy Value Units
SCF Done: -438.665695618 Eh
Zero-point correction 0.140029 Eh
Thermal correction to Energy 0.149916 Eh
Thermal correction to Enthalpy 0.150860 Eh
Thermal correction to Gibbs Free Energy 0.105258 Eh
Sum of electronic and zero-point Energies -438.525667 Eh
Sum of electronic and thermal Energies -438.515780 Eh
Sum of electronic and thermal Enthalpies -438.514836 Eh
Sum of electronic and thermal Free Energies -438.560437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7369 -4.7533 0.2245 4.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0662 -62.3504 -53.0004 3.9252 -4.6299 -0.1693

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