GENERAL INFO

Title: 000177596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.665346935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6768 4.9591 -1.3379 6.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9388 -97.8239 -105.2084 14.3109 -4.3817 -1.2994

JOB |

Energies

Energy Value Units
SCF Done: -820.665358840 Eh
Zero-point correction 0.238647 Eh
Thermal correction to Energy 0.254413 Eh
Thermal correction to Enthalpy 0.255357 Eh
Thermal correction to Gibbs Free Energy 0.196134 Eh
Sum of electronic and zero-point Energies -820.426712 Eh
Sum of electronic and thermal Energies -820.410946 Eh
Sum of electronic and thermal Enthalpies -820.410002 Eh
Sum of electronic and thermal Free Energies -820.469224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6946 5.1195 0.0042 6.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5758 -97.1823 -105.3629 15.5152 -0.0601 -0.0013

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