GENERAL INFO

Title: 000058887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -982.430611940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -1.0369 2.8627 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5237 -129.3092 -137.0325 -0.3547 -0.6933 3.6940

JOB |

Energies

Energy Value Units
SCF Done: -982.430542770 Eh
Zero-point correction 0.438242 Eh
Thermal correction to Energy 0.462599 Eh
Thermal correction to Enthalpy 0.463544 Eh
Thermal correction to Gibbs Free Energy 0.381114 Eh
Sum of electronic and zero-point Energies -981.992301 Eh
Sum of electronic and thermal Energies -981.967943 Eh
Sum of electronic and thermal Enthalpies -981.966999 Eh
Sum of electronic and thermal Free Energies -982.049429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5775 0.5745 -2.6644 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5850 -128.9457 -136.9377 0.6614 1.7803 2.8923

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