GENERAL INFO

Title: 000021600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14215
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: -533.272631391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2532 0.0642 -2.4180 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8389 -63.8297 -64.9568 0.0936 9.3476 -0.1271

JOB |

Energies

Energy Value Units
SCF Done: -533.272622531 Eh
Zero-point correction 0.189050 Eh
Thermal correction to Energy 0.200784 Eh
Thermal correction to Enthalpy 0.201728 Eh
Thermal correction to Gibbs Free Energy 0.151691 Eh
Sum of electronic and zero-point Energies -533.083572 Eh
Sum of electronic and thermal Energies -533.071839 Eh
Sum of electronic and thermal Enthalpies -533.070895 Eh
Sum of electronic and thermal Free Energies -533.120932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 0.0207 -2.3506 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2821 -63.8328 -65.7073 -0.1946 -9.6456 -0.1122

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