GENERAL INFO

Title: 000144611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -459.199854568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7592 1.0409 -0.9130 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4235 -55.8027 -64.2160 -4.6385 2.4259 1.9477

JOB |

Energies

Energy Value Units
SCF Done: -459.199854163 Eh
Zero-point correction 0.210689 Eh
Thermal correction to Energy 0.219366 Eh
Thermal correction to Enthalpy 0.220310 Eh
Thermal correction to Gibbs Free Energy 0.177668 Eh
Sum of electronic and zero-point Energies -458.989165 Eh
Sum of electronic and thermal Energies -458.980488 Eh
Sum of electronic and thermal Enthalpies -458.979544 Eh
Sum of electronic and thermal Free Energies -459.022186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7419 1.0410 0.9456 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3187 -55.8283 -64.3416 4.6586 2.5159 -1.8300

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