GENERAL INFO

Title: 000000227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5216
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: -475.581563346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 -0.8792 -0.0042 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3183 -48.5019 -62.2358 5.2603 -0.0934 0.4527

JOB |

Energies

Energy Value Units
SCF Done: -475.581566352 Eh
Zero-point correction 0.129605 Eh
Thermal correction to Energy 0.137943 Eh
Thermal correction to Enthalpy 0.138887 Eh
Thermal correction to Gibbs Free Energy 0.096590 Eh
Sum of electronic and zero-point Energies -475.451961 Eh
Sum of electronic and thermal Energies -475.443623 Eh
Sum of electronic and thermal Enthalpies -475.442679 Eh
Sum of electronic and thermal Free Energies -475.484976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2464 0.8328 0.0072 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7077 -48.9316 -62.2590 -5.3762 0.0098 0.0255

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