GENERAL INFO

Title: 000061328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.689711275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 -0.1919 -3.9363 3.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2138 -78.5230 -88.7729 8.7607 -3.2215 -5.7906

JOB |

Energies

Energy Value Units
SCF Done: -707.689613414 Eh
Zero-point correction 0.242977 Eh
Thermal correction to Energy 0.258931 Eh
Thermal correction to Enthalpy 0.259875 Eh
Thermal correction to Gibbs Free Energy 0.196883 Eh
Sum of electronic and zero-point Energies -707.446636 Eh
Sum of electronic and thermal Energies -707.430682 Eh
Sum of electronic and thermal Enthalpies -707.429738 Eh
Sum of electronic and thermal Free Energies -707.492730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 1.1056 -3.6503 3.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1969 -83.6781 -89.4141 7.2975 -5.1801 -3.8837

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