GENERAL INFO

Title: 000081530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -437.445701325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2667 -1.9051 -0.0007 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7216 -64.9043 -52.0291 -9.6974 -0.0008 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -437.445705057 Eh
Zero-point correction 0.118822 Eh
Thermal correction to Energy 0.128617 Eh
Thermal correction to Enthalpy 0.129561 Eh
Thermal correction to Gibbs Free Energy 0.082674 Eh
Sum of electronic and zero-point Energies -437.326883 Eh
Sum of electronic and thermal Energies -437.317088 Eh
Sum of electronic and thermal Enthalpies -437.316144 Eh
Sum of electronic and thermal Free Energies -437.363031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0585 -2.0279 0.0007 2.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3039 -66.8323 -52.0296 7.2108 0.0000 0.0005

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