GENERAL INFO

Title: 000048562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30232
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: -915.234410017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -1.2069 -0.4618 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0332 -119.3207 -119.7572 -4.2932 -1.8563 -0.4335

JOB |

Energies

Energy Value Units
SCF Done: -915.234415719 Eh
Zero-point correction 0.283903 Eh
Thermal correction to Energy 0.302604 Eh
Thermal correction to Enthalpy 0.303548 Eh
Thermal correction to Gibbs Free Energy 0.233406 Eh
Sum of electronic and zero-point Energies -914.950513 Eh
Sum of electronic and thermal Energies -914.931811 Eh
Sum of electronic and thermal Enthalpies -914.930867 Eh
Sum of electronic and thermal Free Energies -915.001010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 1.2411 0.3621 1.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1113 -119.3856 -119.6735 4.3474 1.4803 -0.4459

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