GENERAL INFO

Title: 000018538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 3
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: -669.619607742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9131 1.5684 2.2300 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1977 -78.3114 -85.0058 -11.7733 -2.5415 -12.0301

JOB |

Energies

Energy Value Units
SCF Done: -669.619619792 Eh
Zero-point correction 0.237606 Eh
Thermal correction to Energy 0.252380 Eh
Thermal correction to Enthalpy 0.253324 Eh
Thermal correction to Gibbs Free Energy 0.195747 Eh
Sum of electronic and zero-point Energies -669.382014 Eh
Sum of electronic and thermal Energies -669.367240 Eh
Sum of electronic and thermal Enthalpies -669.366296 Eh
Sum of electronic and thermal Free Energies -669.423873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9136 1.3390 2.3740 4.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7488 -79.7866 -85.0388 -11.8140 -1.7525 -11.8589

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