GENERAL INFO

Title: 000049598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -936.227186330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4541 1.4941 2.0140 2.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7864 -92.8364 -114.8615 11.6612 -2.8658 -12.0522

JOB |

Energies

Energy Value Units
SCF Done: -936.227259197 Eh
Zero-point correction 0.294919 Eh
Thermal correction to Energy 0.312972 Eh
Thermal correction to Enthalpy 0.313916 Eh
Thermal correction to Gibbs Free Energy 0.248289 Eh
Sum of electronic and zero-point Energies -935.932340 Eh
Sum of electronic and thermal Energies -935.914287 Eh
Sum of electronic and thermal Enthalpies -935.913343 Eh
Sum of electronic and thermal Free Energies -935.978970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5658 0.5910 -2.3673 2.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1348 -86.1804 -119.3376 2.8880 2.3834 4.6903

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