GENERAL INFO

Title: 000037026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23450
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: -898.000204346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5735 2.5893 -3.3664 4.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1812 -112.6045 -113.3477 -4.4854 -4.5349 10.2504

JOB |

Energies

Energy Value Units
SCF Done: -898.000146722 Eh
Zero-point correction 0.273472 Eh
Thermal correction to Energy 0.290587 Eh
Thermal correction to Enthalpy 0.291532 Eh
Thermal correction to Gibbs Free Energy 0.224753 Eh
Sum of electronic and zero-point Energies -897.726675 Eh
Sum of electronic and thermal Energies -897.709559 Eh
Sum of electronic and thermal Enthalpies -897.708615 Eh
Sum of electronic and thermal Free Energies -897.775394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 1.9363 -3.7738 4.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1252 -109.7069 -121.6740 -7.9874 -3.1608 5.0978

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