GENERAL INFO

Title: 000230390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.365607335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2642 -1.9739 1.3945 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7639 -124.7557 -119.1956 -11.1196 -8.9391 -8.7322

JOB |

Energies

Energy Value Units
SCF Done: -915.365593698 Eh
Zero-point correction 0.297014 Eh
Thermal correction to Energy 0.316762 Eh
Thermal correction to Enthalpy 0.317706 Eh
Thermal correction to Gibbs Free Energy 0.245940 Eh
Sum of electronic and zero-point Energies -915.068580 Eh
Sum of electronic and thermal Energies -915.048832 Eh
Sum of electronic and thermal Enthalpies -915.047887 Eh
Sum of electronic and thermal Free Energies -915.119654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 -0.6155 -2.4242 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9664 -126.0605 -118.2512 12.4254 -8.1959 7.6704

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