GENERAL INFO

Title: 000009589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 1
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: -400.386493406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 0.3627 -0.0034 0.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3067 -53.0667 -53.7924 13.6439 -0.0177 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -400.386516566 Eh
Zero-point correction 0.123237 Eh
Thermal correction to Energy 0.131154 Eh
Thermal correction to Enthalpy 0.132098 Eh
Thermal correction to Gibbs Free Energy 0.090308 Eh
Sum of electronic and zero-point Energies -400.263280 Eh
Sum of electronic and thermal Energies -400.255362 Eh
Sum of electronic and thermal Enthalpies -400.254418 Eh
Sum of electronic and thermal Free Energies -400.296208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7793 -0.4020 -0.0035 0.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8302 -54.4417 -53.7925 13.5708 0.0153 -0.0055

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