GENERAL INFO

Title: 000014504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -362.322497664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6498 -2.9459 -0.0005 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8918 -38.1301 -49.5532 -0.9642 -0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -362.322493312 Eh
Zero-point correction 0.117680 Eh
Thermal correction to Energy 0.125090 Eh
Thermal correction to Enthalpy 0.126035 Eh
Thermal correction to Gibbs Free Energy 0.085910 Eh
Sum of electronic and zero-point Energies -362.204814 Eh
Sum of electronic and thermal Energies -362.197403 Eh
Sum of electronic and thermal Enthalpies -362.196459 Eh
Sum of electronic and thermal Free Energies -362.236583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7838 2.7227 0.0005 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9053 -38.4919 -49.5533 0.5220 0.0005 -0.0007

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