GENERAL INFO

Title: 000049868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -938.641094791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1371 -1.7511 -3.0218 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0743 -123.9308 -118.2923 -1.3521 2.7285 -2.2430

JOB |

Energies

Energy Value Units
SCF Done: -938.641097814 Eh
Zero-point correction 0.335833 Eh
Thermal correction to Energy 0.358132 Eh
Thermal correction to Enthalpy 0.359077 Eh
Thermal correction to Gibbs Free Energy 0.280752 Eh
Sum of electronic and zero-point Energies -938.305265 Eh
Sum of electronic and thermal Energies -938.282965 Eh
Sum of electronic and thermal Enthalpies -938.282021 Eh
Sum of electronic and thermal Free Energies -938.360345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6020 1.4262 3.1337 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4789 -120.9476 -119.0542 -8.1378 -2.7105 -1.6299

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