GENERAL INFO

Title: 000035751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.304413146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1830 -6.6953 -1.9823 9.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0364 -113.6288 -113.0838 -1.0287 -1.4141 0.6730

JOB |

Energies

Energy Value Units
SCF Done: -862.304458425 Eh
Zero-point correction 0.312931 Eh
Thermal correction to Energy 0.331222 Eh
Thermal correction to Enthalpy 0.332166 Eh
Thermal correction to Gibbs Free Energy 0.264316 Eh
Sum of electronic and zero-point Energies -861.991528 Eh
Sum of electronic and thermal Energies -861.973237 Eh
Sum of electronic and thermal Enthalpies -861.972293 Eh
Sum of electronic and thermal Free Energies -862.040142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1616 6.9275 -1.0143 9.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3189 -114.0939 -113.2805 -2.3253 1.2501 -0.9751

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