GENERAL INFO

Title: 000020849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14752
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: -438.712317444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 -4.0739 0.8741 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5813 -53.1298 -51.4634 0.9224 -2.4592 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -438.712320307 Eh
Zero-point correction 0.147308 Eh
Thermal correction to Energy 0.155416 Eh
Thermal correction to Enthalpy 0.156361 Eh
Thermal correction to Gibbs Free Energy 0.114362 Eh
Sum of electronic and zero-point Energies -438.565012 Eh
Sum of electronic and thermal Energies -438.556904 Eh
Sum of electronic and thermal Enthalpies -438.555960 Eh
Sum of electronic and thermal Free Energies -438.597958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 4.0472 0.8390 4.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4574 -53.6371 -51.4544 1.6661 2.4048 -0.1371

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