GENERAL INFO

Title: 000016397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10755
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: -900.522087300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4289 0.6211 -4.7318 4.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3216 -109.3976 -113.5644 -0.3022 3.1081 -0.4096

JOB |

Energies

Energy Value Units
SCF Done: -900.522078932 Eh
Zero-point correction 0.327390 Eh
Thermal correction to Energy 0.349374 Eh
Thermal correction to Enthalpy 0.350318 Eh
Thermal correction to Gibbs Free Energy 0.273054 Eh
Sum of electronic and zero-point Energies -900.194689 Eh
Sum of electronic and thermal Energies -900.172705 Eh
Sum of electronic and thermal Enthalpies -900.171761 Eh
Sum of electronic and thermal Free Energies -900.249025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 0.5370 4.7342 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3076 -109.3506 -114.2366 0.0416 2.4819 0.6782

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