GENERAL INFO

Title: 000089037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56074
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: -898.008319390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2426 2.2096 -2.1642 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0842 -108.4398 -116.0174 -0.6617 0.7990 -3.8706

JOB |

Energies

Energy Value Units
SCF Done: -898.008253888 Eh
Zero-point correction 0.274035 Eh
Thermal correction to Energy 0.291774 Eh
Thermal correction to Enthalpy 0.292719 Eh
Thermal correction to Gibbs Free Energy 0.225200 Eh
Sum of electronic and zero-point Energies -897.734219 Eh
Sum of electronic and thermal Energies -897.716480 Eh
Sum of electronic and thermal Enthalpies -897.715535 Eh
Sum of electronic and thermal Free Energies -897.783054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3986 2.8720 0.7712 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0346 -107.0185 -117.7928 0.4971 -0.1939 -1.9492

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