GENERAL INFO

Title: 000202137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121392
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: -863.477283979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5422 2.4476 1.1492 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5218 -112.4497 -113.8620 -11.2551 -1.1174 4.1840

JOB |

Energies

Energy Value Units
SCF Done: -863.477250305 Eh
Zero-point correction 0.334109 Eh
Thermal correction to Energy 0.353543 Eh
Thermal correction to Enthalpy 0.354488 Eh
Thermal correction to Gibbs Free Energy 0.283269 Eh
Sum of electronic and zero-point Energies -863.143142 Eh
Sum of electronic and thermal Energies -863.123707 Eh
Sum of electronic and thermal Enthalpies -863.122763 Eh
Sum of electronic and thermal Free Energies -863.193981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8411 2.2133 -1.1838 3.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3325 -109.2658 -114.0396 11.9239 -0.3022 -3.8656

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