GENERAL INFO

Title: 000148739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -878.381830956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6872 -0.4360 2.2429 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1246 -114.8012 -111.1727 16.8342 -14.0783 -8.6030

JOB |

Energies

Energy Value Units
SCF Done: -878.381819104 Eh
Zero-point correction 0.301790 Eh
Thermal correction to Energy 0.320115 Eh
Thermal correction to Enthalpy 0.321060 Eh
Thermal correction to Gibbs Free Energy 0.253284 Eh
Sum of electronic and zero-point Energies -878.080030 Eh
Sum of electronic and thermal Energies -878.061704 Eh
Sum of electronic and thermal Enthalpies -878.060760 Eh
Sum of electronic and thermal Free Energies -878.128535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6843 2.2398 0.4716 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9822 -105.4172 -122.6009 21.0279 -7.0932 -1.0261

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