GENERAL INFO

Title: 000101337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -782.573173262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8176 -2.3424 2.6853 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3680 -105.7254 -104.9121 -4.1803 6.7231 4.2821

JOB |

Energies

Energy Value Units
SCF Done: -782.573162699 Eh
Zero-point correction 0.230511 Eh
Thermal correction to Energy 0.246708 Eh
Thermal correction to Enthalpy 0.247652 Eh
Thermal correction to Gibbs Free Energy 0.185883 Eh
Sum of electronic and zero-point Energies -782.342652 Eh
Sum of electronic and thermal Energies -782.326455 Eh
Sum of electronic and thermal Enthalpies -782.325511 Eh
Sum of electronic and thermal Free Energies -782.387280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9111 -3.4600 0.0376 5.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2507 -109.6870 -101.1306 -6.8794 0.1040 -0.0945

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