GENERAL INFO

Title: 000178557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 5
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: -1048.29349025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1530 0.9970 0.0696 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2909 -121.1588 -132.1124 -6.7681 -1.7863 1.0133

JOB |

Energies

Energy Value Units
SCF Done: -1048.29347470 Eh
Zero-point correction 0.281570 Eh
Thermal correction to Energy 0.301798 Eh
Thermal correction to Enthalpy 0.302742 Eh
Thermal correction to Gibbs Free Energy 0.231148 Eh
Sum of electronic and zero-point Energies -1048.011904 Eh
Sum of electronic and thermal Energies -1047.991676 Eh
Sum of electronic and thermal Enthalpies -1047.990732 Eh
Sum of electronic and thermal Free Energies -1048.062327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 1.0081 0.0235 1.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3930 -120.9733 -132.2283 7.2596 -0.2162 -0.0932

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