GENERAL INFO

Title: 000232073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139469
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: -915.483476529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 2.6662 -0.4495 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6316 -95.5058 -116.4863 -1.1950 7.6711 0.4028

JOB |

Energies

Energy Value Units
SCF Done: -915.483475226 Eh
Zero-point correction 0.297673 Eh
Thermal correction to Energy 0.318334 Eh
Thermal correction to Enthalpy 0.319278 Eh
Thermal correction to Gibbs Free Energy 0.244205 Eh
Sum of electronic and zero-point Energies -915.185802 Eh
Sum of electronic and thermal Energies -915.165141 Eh
Sum of electronic and thermal Enthalpies -915.164197 Eh
Sum of electronic and thermal Free Energies -915.239270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1637 -2.6687 -0.4340 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4025 -97.0295 -116.7276 -1.1346 -7.4389 -0.6485

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