GENERAL INFO

Title: 000037858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25257
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: -863.402679064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 1.4280 1.4409 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7898 -114.4272 -108.8379 -4.4656 1.7119 -5.2821

JOB |

Energies

Energy Value Units
SCF Done: -863.402680535 Eh
Zero-point correction 0.335230 Eh
Thermal correction to Energy 0.353618 Eh
Thermal correction to Enthalpy 0.354562 Eh
Thermal correction to Gibbs Free Energy 0.285702 Eh
Sum of electronic and zero-point Energies -863.067451 Eh
Sum of electronic and thermal Energies -863.049062 Eh
Sum of electronic and thermal Enthalpies -863.048118 Eh
Sum of electronic and thermal Free Energies -863.116978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8035 1.2020 1.6154 2.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9403 -107.2613 -116.2257 -2.2693 4.4488 -4.0536

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