GENERAL INFO

Title: 000260862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.283737066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0014 -2.7239 2.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5735 -113.5821 -103.7739 -2.8200 -0.0025 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -877.283801533 Eh
Zero-point correction 0.288515 Eh
Thermal correction to Energy 0.309242 Eh
Thermal correction to Enthalpy 0.310186 Eh
Thermal correction to Gibbs Free Energy 0.239455 Eh
Sum of electronic and zero-point Energies -876.995287 Eh
Sum of electronic and thermal Energies -876.974559 Eh
Sum of electronic and thermal Enthalpies -876.973615 Eh
Sum of electronic and thermal Free Energies -877.044346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0007 2.7236 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3552 -113.7965 -104.3859 1.1018 0.0008 -0.0019

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