GENERAL INFO

Title: 000042449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -744.475463358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9720 -0.8194 1.4952 7.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5196 -91.4726 -94.7725 8.1537 -3.4111 0.2407

JOB |

Energies

Energy Value Units
SCF Done: -744.475478310 Eh
Zero-point correction 0.225850 Eh
Thermal correction to Energy 0.240901 Eh
Thermal correction to Enthalpy 0.241845 Eh
Thermal correction to Gibbs Free Energy 0.183962 Eh
Sum of electronic and zero-point Energies -744.249628 Eh
Sum of electronic and thermal Energies -744.234577 Eh
Sum of electronic and thermal Enthalpies -744.233633 Eh
Sum of electronic and thermal Free Energies -744.291516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9929 -0.9064 1.3396 7.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0386 -91.6386 -94.5772 8.4694 -2.7816 0.2069

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