GENERAL INFO

Title: 000084337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54946
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: -707.665936259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8456 1.4739 0.9866 3.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3327 -76.0945 -84.8602 -9.3234 -5.7961 -0.1719

JOB |

Energies

Energy Value Units
SCF Done: -707.665913592 Eh
Zero-point correction 0.243402 Eh
Thermal correction to Energy 0.259278 Eh
Thermal correction to Enthalpy 0.260222 Eh
Thermal correction to Gibbs Free Energy 0.198078 Eh
Sum of electronic and zero-point Energies -707.422511 Eh
Sum of electronic and thermal Energies -707.406636 Eh
Sum of electronic and thermal Enthalpies -707.405692 Eh
Sum of electronic and thermal Free Energies -707.467835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9708 1.2682 0.8988 3.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1655 -77.8444 -85.2564 -13.0678 -6.1942 -1.1389

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