GENERAL INFO

Title: 000024772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16597
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: -400.325032852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2619 -3.6459 0.1925 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6283 -54.9066 -56.7979 -1.7579 0.1290 -0.1218

JOB |

Energies

Energy Value Units
SCF Done: -400.325030527 Eh
Zero-point correction 0.122934 Eh
Thermal correction to Energy 0.130576 Eh
Thermal correction to Enthalpy 0.131521 Eh
Thermal correction to Gibbs Free Energy 0.090471 Eh
Sum of electronic and zero-point Energies -400.202097 Eh
Sum of electronic and thermal Energies -400.194454 Eh
Sum of electronic and thermal Enthalpies -400.193510 Eh
Sum of electronic and thermal Free Energies -400.234560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -3.6710 0.0003 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4904 -54.8920 -56.8057 -1.4070 -0.0011 -0.0020

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