GENERAL INFO

Title: 000004227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -897.945013016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -0.0370 1.3389 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3564 -104.6830 -121.6090 2.9086 -6.4541 -4.8217

JOB |

Energies

Energy Value Units
SCF Done: -897.945091933 Eh
Zero-point correction 0.272580 Eh
Thermal correction to Energy 0.290722 Eh
Thermal correction to Enthalpy 0.291666 Eh
Thermal correction to Gibbs Free Energy 0.222838 Eh
Sum of electronic and zero-point Energies -897.672512 Eh
Sum of electronic and thermal Energies -897.654370 Eh
Sum of electronic and thermal Enthalpies -897.653425 Eh
Sum of electronic and thermal Free Energies -897.722254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 0.3110 1.3021 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1312 -103.3110 -122.9135 4.1694 5.3809 0.9492

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