GENERAL INFO

Title: 000085891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -437.434921332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5964 -3.3619 -0.0222 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7497 -60.6050 -56.6985 5.1585 5.0994 -7.2318

JOB |

Energies

Energy Value Units
SCF Done: -437.434928975 Eh
Zero-point correction 0.117572 Eh
Thermal correction to Energy 0.127773 Eh
Thermal correction to Enthalpy 0.128718 Eh
Thermal correction to Gibbs Free Energy 0.079986 Eh
Sum of electronic and zero-point Energies -437.317357 Eh
Sum of electronic and thermal Energies -437.307156 Eh
Sum of electronic and thermal Enthalpies -437.306211 Eh
Sum of electronic and thermal Free Energies -437.354943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0778 2.2857 -1.4550 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8117 -55.7395 -52.3413 -12.7487 -2.6218 -1.6965

Report data Creative Commons License
This HTML file Creative Commons License