GENERAL INFO

Title: 000060570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -787.328837425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5081 -0.0210 -1.1088 1.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8852 -92.5112 -105.1543 -16.1694 4.8468 4.0272

JOB |

Energies

Energy Value Units
SCF Done: -787.328763978 Eh
Zero-point correction 0.320895 Eh
Thermal correction to Energy 0.340280 Eh
Thermal correction to Enthalpy 0.341224 Eh
Thermal correction to Gibbs Free Energy 0.270084 Eh
Sum of electronic and zero-point Energies -787.007869 Eh
Sum of electronic and thermal Energies -786.988484 Eh
Sum of electronic and thermal Enthalpies -786.987540 Eh
Sum of electronic and thermal Free Energies -787.058680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5208 -0.2822 1.0662 1.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2315 -93.6475 -106.4356 15.4739 8.8845 -1.0280

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