GENERAL INFO

Title: 000280246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.258983174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0417 -1.3884 -0.3826 3.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4057 -106.5642 -113.4644 10.0834 5.4697 1.6002

JOB |

Energies

Energy Value Units
SCF Done: -862.258985363 Eh
Zero-point correction 0.312145 Eh
Thermal correction to Energy 0.330261 Eh
Thermal correction to Enthalpy 0.331205 Eh
Thermal correction to Gibbs Free Energy 0.265976 Eh
Sum of electronic and zero-point Energies -861.946840 Eh
Sum of electronic and thermal Energies -861.928724 Eh
Sum of electronic and thermal Enthalpies -861.927780 Eh
Sum of electronic and thermal Free Energies -861.993009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0383 1.3752 -0.4512 3.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4326 -106.8375 -113.2266 9.8527 -5.9667 -1.9881

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