GENERAL INFO

Title: 000164706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100467
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: -915.243893959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8162 1.1477 -2.9559 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9512 -114.1414 -109.0028 -4.5146 5.5380 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -915.243883287 Eh
Zero-point correction 0.285130 Eh
Thermal correction to Energy 0.303757 Eh
Thermal correction to Enthalpy 0.304701 Eh
Thermal correction to Gibbs Free Energy 0.234844 Eh
Sum of electronic and zero-point Energies -914.958753 Eh
Sum of electronic and thermal Energies -914.940126 Eh
Sum of electronic and thermal Enthalpies -914.939182 Eh
Sum of electronic and thermal Free Energies -915.009039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7647 1.3019 -2.9407 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5398 -114.0940 -109.4895 -4.4452 5.1167 0.1330

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