GENERAL INFO

Title: 000088612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56373
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: -437.452492617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.3984 0.0015 6.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2157 -54.5021 -55.4663 -0.0001 0.0017 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -437.452492617 Eh
Zero-point correction 0.119046 Eh
Thermal correction to Energy 0.128560 Eh
Thermal correction to Enthalpy 0.129504 Eh
Thermal correction to Gibbs Free Energy 0.083454 Eh
Sum of electronic and zero-point Energies -437.333446 Eh
Sum of electronic and thermal Energies -437.323933 Eh
Sum of electronic and thermal Enthalpies -437.322989 Eh
Sum of electronic and thermal Free Energies -437.369038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.3984 0.0000 6.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2157 -54.6010 -55.4663 0.0000 0.0005 -0.0003

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