GENERAL INFO

Title: 000142839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76065
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: -744.565777323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 -4.3434 0.9345 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8515 -101.1658 -94.4753 9.6105 -1.1284 1.5589

JOB |

Energies

Energy Value Units
SCF Done: -744.565793389 Eh
Zero-point correction 0.226302 Eh
Thermal correction to Energy 0.242315 Eh
Thermal correction to Enthalpy 0.243259 Eh
Thermal correction to Gibbs Free Energy 0.180618 Eh
Sum of electronic and zero-point Energies -744.339491 Eh
Sum of electronic and thermal Energies -744.323478 Eh
Sum of electronic and thermal Enthalpies -744.322534 Eh
Sum of electronic and thermal Free Energies -744.385175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7213 -4.3969 -0.0125 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0934 -100.4521 -94.1657 -11.1353 0.2154 0.0486

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