GENERAL INFO

Title: 000121527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 5
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: -1051.76951764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 -3.8380 -1.2485 5.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3723 -132.2321 -128.2335 -1.5807 -3.6323 -2.5023

JOB |

Energies

Energy Value Units
SCF Done: -1051.76950078 Eh
Zero-point correction 0.346614 Eh
Thermal correction to Energy 0.369634 Eh
Thermal correction to Enthalpy 0.370578 Eh
Thermal correction to Gibbs Free Energy 0.292145 Eh
Sum of electronic and zero-point Energies -1051.422887 Eh
Sum of electronic and thermal Energies -1051.399866 Eh
Sum of electronic and thermal Enthalpies -1051.398922 Eh
Sum of electronic and thermal Free Energies -1051.477356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3610 3.9200 1.2392 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4375 -132.2605 -127.7207 2.1311 4.1508 -2.0681

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