GENERAL INFO

Title: 000026520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16986
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: -915.225978435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6027 -1.1583 -0.4724 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8224 -118.7835 -121.4067 7.9712 -3.1026 0.4302

JOB |

Energies

Energy Value Units
SCF Done: -915.225897614 Eh
Zero-point correction 0.283372 Eh
Thermal correction to Energy 0.302121 Eh
Thermal correction to Enthalpy 0.303066 Eh
Thermal correction to Gibbs Free Energy 0.234885 Eh
Sum of electronic and zero-point Energies -914.942526 Eh
Sum of electronic and thermal Energies -914.923776 Eh
Sum of electronic and thermal Enthalpies -914.922832 Eh
Sum of electronic and thermal Free Energies -914.991013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6372 -1.1716 -0.3870 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7263 -118.9057 -121.1889 7.7476 -3.9083 0.0913

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