GENERAL INFO

Title: 000046268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
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: -676.341923256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6111 0.4095 1.2702 3.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2668 -96.3424 -93.6666 -11.0343 2.0934 -3.2894

JOB |

Energies

Energy Value Units
SCF Done: -676.341881003 Eh
Zero-point correction 0.342557 Eh
Thermal correction to Energy 0.360209 Eh
Thermal correction to Enthalpy 0.361153 Eh
Thermal correction to Gibbs Free Energy 0.294786 Eh
Sum of electronic and zero-point Energies -675.999324 Eh
Sum of electronic and thermal Energies -675.981672 Eh
Sum of electronic and thermal Enthalpies -675.980728 Eh
Sum of electronic and thermal Free Energies -676.047095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6720 -0.2652 -1.1260 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4763 -95.4470 -93.8567 10.5122 -2.2728 -2.8735

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