GENERAL INFO

Title: 000086146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.518225961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0040 -2.7138 0.2069 4.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3469 -103.1623 -113.3588 4.8590 -2.5672 -1.2042

JOB |

Energies

Energy Value Units
SCF Done: -789.518202111 Eh
Zero-point correction 0.352380 Eh
Thermal correction to Energy 0.371370 Eh
Thermal correction to Enthalpy 0.372314 Eh
Thermal correction to Gibbs Free Energy 0.303660 Eh
Sum of electronic and zero-point Energies -789.165822 Eh
Sum of electronic and thermal Energies -789.146832 Eh
Sum of electronic and thermal Enthalpies -789.145888 Eh
Sum of electronic and thermal Free Energies -789.214542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0204 2.6809 0.3508 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5258 -103.3549 -113.2526 5.2372 2.8488 1.6706

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