GENERAL INFO

Title: 000098018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -438.663291851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7483 2.1116 -1.2041 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9891 -49.3197 -64.8800 5.6618 -5.7218 1.0516

JOB |

Energies

Energy Value Units
SCF Done: -438.663279880 Eh
Zero-point correction 0.141566 Eh
Thermal correction to Energy 0.152168 Eh
Thermal correction to Enthalpy 0.153112 Eh
Thermal correction to Gibbs Free Energy 0.103847 Eh
Sum of electronic and zero-point Energies -438.521714 Eh
Sum of electronic and thermal Energies -438.511112 Eh
Sum of electronic and thermal Enthalpies -438.510168 Eh
Sum of electronic and thermal Free Energies -438.559433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1188 -2.0183 2.2136 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7057 -66.0383 -53.0554 6.3287 -4.3276 -0.6136

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