GENERAL INFO

Title: 000285061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.534484747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 0.1255 0.0998 0.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7718 -83.2076 -96.4266 -13.2285 0.5062 -4.3515

JOB |

Energies

Energy Value Units
SCF Done: -744.534448244 Eh
Zero-point correction 0.228661 Eh
Thermal correction to Energy 0.243047 Eh
Thermal correction to Enthalpy 0.243991 Eh
Thermal correction to Gibbs Free Energy 0.186127 Eh
Sum of electronic and zero-point Energies -744.305787 Eh
Sum of electronic and thermal Energies -744.291401 Eh
Sum of electronic and thermal Enthalpies -744.290457 Eh
Sum of electronic and thermal Free Energies -744.348321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -0.0931 -0.1247 0.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4511 -83.3242 -97.5331 14.7090 1.6749 -1.5117

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