GENERAL INFO

Title: 000000108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -475.545960376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 -0.9478 -0.3133 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4208 -63.0719 -55.8292 9.0967 -1.7924 0.4547

JOB |

Energies

Energy Value Units
SCF Done: -475.545986458 Eh
Zero-point correction 0.128333 Eh
Thermal correction to Energy 0.137026 Eh
Thermal correction to Enthalpy 0.137970 Eh
Thermal correction to Gibbs Free Energy 0.092675 Eh
Sum of electronic and zero-point Energies -475.417654 Eh
Sum of electronic and thermal Energies -475.408961 Eh
Sum of electronic and thermal Enthalpies -475.408016 Eh
Sum of electronic and thermal Free Energies -475.453312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6262 0.6457 0.5737 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6112 -60.9583 -56.4077 -10.0652 -1.8777 -1.6800

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