GENERAL INFO

Title: 000121184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.736860674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5262 0.1640 1.3247 2.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2913 -119.0013 -122.1497 4.7102 1.9099 -10.1920

JOB |

Energies

Energy Value Units
SCF Done: -902.736772497 Eh
Zero-point correction 0.361345 Eh
Thermal correction to Energy 0.382690 Eh
Thermal correction to Enthalpy 0.383634 Eh
Thermal correction to Gibbs Free Energy 0.310311 Eh
Sum of electronic and zero-point Energies -902.375427 Eh
Sum of electronic and thermal Energies -902.354083 Eh
Sum of electronic and thermal Enthalpies -902.353139 Eh
Sum of electronic and thermal Free Energies -902.426461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5970 -0.1754 -1.2361 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0734 -119.1983 -122.1857 -4.0678 -1.5383 -10.5309

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