GENERAL INFO

Title: 000004944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4059
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: -707.700384374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2099 1.7292 1.3453 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9291 -78.3826 -95.3635 2.5904 4.2990 2.1156

JOB |

Energies

Energy Value Units
SCF Done: -707.700350675 Eh
Zero-point correction 0.242693 Eh
Thermal correction to Energy 0.258683 Eh
Thermal correction to Enthalpy 0.259627 Eh
Thermal correction to Gibbs Free Energy 0.198324 Eh
Sum of electronic and zero-point Energies -707.457658 Eh
Sum of electronic and thermal Energies -707.441668 Eh
Sum of electronic and thermal Enthalpies -707.440724 Eh
Sum of electronic and thermal Free Energies -707.502027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 1.2561 -1.3633 2.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4705 -77.5569 -95.1963 3.9995 5.4147 1.6254

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