GENERAL INFO

Title: 000081483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -787.702826377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6707 0.5638 0.1304 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4961 -76.5137 -89.5085 -3.7097 1.3147 -0.4816

JOB |

Energies

Energy Value Units
SCF Done: -787.702799024 Eh
Zero-point correction 0.336426 Eh
Thermal correction to Energy 0.355298 Eh
Thermal correction to Enthalpy 0.356242 Eh
Thermal correction to Gibbs Free Energy 0.288405 Eh
Sum of electronic and zero-point Energies -787.366373 Eh
Sum of electronic and thermal Energies -787.347501 Eh
Sum of electronic and thermal Enthalpies -787.346557 Eh
Sum of electronic and thermal Free Energies -787.414394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0405 0.5868 0.2744 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1088 -76.8657 -89.4078 -3.4108 1.9993 -0.5296

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