GENERAL INFO

Title: 000138509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -533.272064906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0241 -1.0228 -1.1229 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4052 -75.2385 -63.3466 10.0309 2.9003 -1.0231

JOB |

Energies

Energy Value Units
SCF Done: -533.272008464 Eh
Zero-point correction 0.188709 Eh
Thermal correction to Energy 0.200377 Eh
Thermal correction to Enthalpy 0.201321 Eh
Thermal correction to Gibbs Free Energy 0.151790 Eh
Sum of electronic and zero-point Energies -533.083299 Eh
Sum of electronic and thermal Energies -533.071632 Eh
Sum of electronic and thermal Enthalpies -533.070687 Eh
Sum of electronic and thermal Free Energies -533.120218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 -0.9271 1.1708 3.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0469 -76.3448 -63.1607 -9.6977 2.0820 0.3282

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