GENERAL INFO

Title: 000175991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -956.852113124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7716 4.2210 4.6003 6.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5294 -113.8942 -131.1293 -4.3885 12.9336 1.8080

JOB |

Energies

Energy Value Units
SCF Done: -956.852024850 Eh
Zero-point correction 0.358262 Eh
Thermal correction to Energy 0.379184 Eh
Thermal correction to Enthalpy 0.380129 Eh
Thermal correction to Gibbs Free Energy 0.305525 Eh
Sum of electronic and zero-point Energies -956.493763 Eh
Sum of electronic and thermal Energies -956.472840 Eh
Sum of electronic and thermal Enthalpies -956.471896 Eh
Sum of electronic and thermal Free Energies -956.546500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1236 -4.1069 -3.9363 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6190 -114.9863 -131.1214 4.7929 -13.8089 3.3960

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