GENERAL INFO

Title: 000050943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.552150056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2759 -2.7705 -2.4096 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9103 -111.2330 -121.1042 4.5951 3.3888 -9.6885

JOB |

Energies

Energy Value Units
SCF Done: -900.552119996 Eh
Zero-point correction 0.329525 Eh
Thermal correction to Energy 0.351473 Eh
Thermal correction to Enthalpy 0.352417 Eh
Thermal correction to Gibbs Free Energy 0.275585 Eh
Sum of electronic and zero-point Energies -900.222595 Eh
Sum of electronic and thermal Energies -900.200647 Eh
Sum of electronic and thermal Enthalpies -900.199703 Eh
Sum of electronic and thermal Free Energies -900.276535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2552 3.0205 2.1101 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5590 -113.5946 -118.5973 -4.7644 -1.7778 -10.6665

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