GENERAL INFO

Title: 000135663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -915.242791121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0418 2.5130 0.0484 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2165 -108.4843 -117.2861 -15.7616 -5.9315 7.1591

JOB |

Energies

Energy Value Units
SCF Done: -915.242733499 Eh
Zero-point correction 0.285264 Eh
Thermal correction to Energy 0.303179 Eh
Thermal correction to Enthalpy 0.304124 Eh
Thermal correction to Gibbs Free Energy 0.239009 Eh
Sum of electronic and zero-point Energies -914.957470 Eh
Sum of electronic and thermal Energies -914.939554 Eh
Sum of electronic and thermal Enthalpies -914.938610 Eh
Sum of electronic and thermal Free Energies -915.003725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0453 2.5044 0.1867 2.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8136 -107.2349 -118.8859 16.2444 -4.3019 -5.8077

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