GENERAL INFO

Title: 000118219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93152
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: -915.228279086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 1.6065 3.4169 3.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0593 -110.1034 -129.7316 6.7545 10.2007 8.2666

JOB |

Energies

Energy Value Units
SCF Done: -915.228295809 Eh
Zero-point correction 0.284910 Eh
Thermal correction to Energy 0.302837 Eh
Thermal correction to Enthalpy 0.303781 Eh
Thermal correction to Gibbs Free Energy 0.236504 Eh
Sum of electronic and zero-point Energies -914.943386 Eh
Sum of electronic and thermal Energies -914.925459 Eh
Sum of electronic and thermal Enthalpies -914.924515 Eh
Sum of electronic and thermal Free Energies -914.991792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3956 2.4904 -2.8613 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1973 -106.2864 -132.6007 -9.0235 7.7857 -2.4067

Report data Creative Commons License
This HTML file Creative Commons License