GENERAL INFO

Title: 000062936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44099
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: -900.571404825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9507 2.4331 1.1065 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8248 -123.1251 -106.8301 5.2244 -0.1594 -3.6529

JOB |

Energies

Energy Value Units
SCF Done: -900.571375510 Eh
Zero-point correction 0.329924 Eh
Thermal correction to Energy 0.350041 Eh
Thermal correction to Enthalpy 0.350985 Eh
Thermal correction to Gibbs Free Energy 0.277897 Eh
Sum of electronic and zero-point Energies -900.241452 Eh
Sum of electronic and thermal Energies -900.221334 Eh
Sum of electronic and thermal Enthalpies -900.220390 Eh
Sum of electronic and thermal Free Energies -900.293479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1819 -2.1879 0.9709 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5420 -122.1456 -106.7113 8.8674 -1.0022 3.2162

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