GENERAL INFO

Title: 000006944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3230
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: -475.465206892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8929 -1.1237 -0.0001 5.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5287 -53.2438 -59.4565 -3.0581 0.0025 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -475.465203877 Eh
Zero-point correction 0.127490 Eh
Thermal correction to Energy 0.136046 Eh
Thermal correction to Enthalpy 0.136990 Eh
Thermal correction to Gibbs Free Energy 0.092488 Eh
Sum of electronic and zero-point Energies -475.337714 Eh
Sum of electronic and thermal Energies -475.329158 Eh
Sum of electronic and thermal Enthalpies -475.328213 Eh
Sum of electronic and thermal Free Energies -475.372716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9197 0.9996 0.0001 5.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0338 -53.1432 -59.4566 2.8725 -0.0024 0.0053

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