GENERAL INFO

Title: 000190337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116481
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: -707.700385610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 -1.7261 1.3493 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8937 -78.3848 -95.3831 -2.5817 4.2405 -2.1306

JOB |

Energies

Energy Value Units
SCF Done: -707.700355358 Eh
Zero-point correction 0.242709 Eh
Thermal correction to Energy 0.258690 Eh
Thermal correction to Enthalpy 0.259634 Eh
Thermal correction to Gibbs Free Energy 0.198364 Eh
Sum of electronic and zero-point Energies -707.457646 Eh
Sum of electronic and thermal Energies -707.441665 Eh
Sum of electronic and thermal Enthalpies -707.440721 Eh
Sum of electronic and thermal Free Energies -707.501992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 1.2630 -1.3653 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4494 -77.5621 -95.1975 -3.9880 -5.4235 1.6160

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