GENERAL INFO

Title: 000070737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46838
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: -400.376868849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1597 3.8836 -0.0005 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2568 -49.3084 -53.8173 8.3890 -0.0018 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -400.376866057 Eh
Zero-point correction 0.122112 Eh
Thermal correction to Energy 0.130351 Eh
Thermal correction to Enthalpy 0.131296 Eh
Thermal correction to Gibbs Free Energy 0.088432 Eh
Sum of electronic and zero-point Energies -400.254754 Eh
Sum of electronic and thermal Energies -400.246515 Eh
Sum of electronic and thermal Enthalpies -400.245570 Eh
Sum of electronic and thermal Free Energies -400.288434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8006 4.2356 0.0005 5.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8945 -50.4949 -53.8179 -8.5422 -0.0021 -0.0014

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