GENERAL INFO

Title: 000051161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -863.487501911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6884 0.4528 3.4859 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2965 -106.9852 -110.8283 4.4316 -7.0240 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -863.487536131 Eh
Zero-point correction 0.334178 Eh
Thermal correction to Energy 0.353312 Eh
Thermal correction to Enthalpy 0.354256 Eh
Thermal correction to Gibbs Free Energy 0.286038 Eh
Sum of electronic and zero-point Energies -863.153358 Eh
Sum of electronic and thermal Energies -863.134224 Eh
Sum of electronic and thermal Enthalpies -863.133280 Eh
Sum of electronic and thermal Free Energies -863.201499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5137 0.4262 -3.5193 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9121 -111.6092 -110.7139 -4.8979 -5.7578 -3.4852

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