GENERAL INFO

Title: 000047967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30781
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: -936.177734738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2946 -1.7707 -2.2813 6.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0932 -118.5597 -112.2074 -1.9685 4.4893 3.6726

JOB |

Energies

Energy Value Units
SCF Done: -936.177740801 Eh
Zero-point correction 0.294074 Eh
Thermal correction to Energy 0.312281 Eh
Thermal correction to Enthalpy 0.313225 Eh
Thermal correction to Gibbs Free Energy 0.244645 Eh
Sum of electronic and zero-point Energies -935.883667 Eh
Sum of electronic and thermal Energies -935.865460 Eh
Sum of electronic and thermal Enthalpies -935.864516 Eh
Sum of electronic and thermal Free Energies -935.933096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3777 -2.7309 0.0236 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5432 -111.5145 -118.9334 1.5286 4.0623 3.1624

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