GENERAL INFO

Title: 000072378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -974.238408323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6975 -1.3698 -1.5053 2.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4130 -103.3079 -127.8623 -1.3040 6.1463 2.6532

JOB |

Energies

Energy Value Units
SCF Done: -974.238417921 Eh
Zero-point correction 0.301040 Eh
Thermal correction to Energy 0.317908 Eh
Thermal correction to Enthalpy 0.318853 Eh
Thermal correction to Gibbs Free Energy 0.257231 Eh
Sum of electronic and zero-point Energies -973.937378 Eh
Sum of electronic and thermal Energies -973.920510 Eh
Sum of electronic and thermal Enthalpies -973.919565 Eh
Sum of electronic and thermal Free Energies -973.981187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6878 -1.3525 1.5251 2.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4346 -103.5100 -127.8168 1.5301 6.0426 -2.9891

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