GENERAL INFO

Title: 000102808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -897.047940604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1347 1.0308 -0.3440 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2676 -125.4883 -106.9290 1.9915 1.5637 -2.4432

JOB |

Energies

Energy Value Units
SCF Done: -897.047929655 Eh
Zero-point correction 0.265360 Eh
Thermal correction to Energy 0.282487 Eh
Thermal correction to Enthalpy 0.283432 Eh
Thermal correction to Gibbs Free Energy 0.219868 Eh
Sum of electronic and zero-point Energies -896.782569 Eh
Sum of electronic and thermal Energies -896.765442 Eh
Sum of electronic and thermal Enthalpies -896.764498 Eh
Sum of electronic and thermal Free Energies -896.828061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1204 0.8689 -0.6969 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4403 -124.9733 -107.4520 1.9153 1.2816 4.0010

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