GENERAL INFO

Title: 000052257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -941.977035712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 4.3099 0.4695 4.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8118 -127.8217 -127.6465 4.3327 3.7753 1.9213

JOB |

Energies

Energy Value Units
SCF Done: -941.977004584 Eh
Zero-point correction 0.390176 Eh
Thermal correction to Energy 0.411540 Eh
Thermal correction to Enthalpy 0.412484 Eh
Thermal correction to Gibbs Free Energy 0.336420 Eh
Sum of electronic and zero-point Energies -941.586829 Eh
Sum of electronic and thermal Energies -941.565465 Eh
Sum of electronic and thermal Enthalpies -941.564521 Eh
Sum of electronic and thermal Free Energies -941.640584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1978 4.3332 0.1655 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6687 -127.6957 -128.3333 -5.5453 2.5421 -1.7888

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