GENERAL INFO

Title: 000057705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.890955284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5003 -1.2296 0.9368 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4088 -95.8703 -95.2568 5.1529 3.9905 -3.8554

JOB |

Energies

Energy Value Units
SCF Done: -746.890970361 Eh
Zero-point correction 0.272449 Eh
Thermal correction to Energy 0.288722 Eh
Thermal correction to Enthalpy 0.289666 Eh
Thermal correction to Gibbs Free Energy 0.227802 Eh
Sum of electronic and zero-point Energies -746.618521 Eh
Sum of electronic and thermal Energies -746.602248 Eh
Sum of electronic and thermal Enthalpies -746.601304 Eh
Sum of electronic and thermal Free Energies -746.663169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5320 1.1427 0.9277 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0876 -96.2447 -95.2704 4.6146 -4.1665 3.8411

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