GENERAL INFO

Title: 000125815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -859.951649417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1462 1.1353 -2.7775 5.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2465 -101.0128 -114.0596 3.4789 -3.4685 -1.3102

JOB |

Energies

Energy Value Units
SCF Done: -859.951654864 Eh
Zero-point correction 0.266822 Eh
Thermal correction to Energy 0.284622 Eh
Thermal correction to Enthalpy 0.285566 Eh
Thermal correction to Gibbs Free Energy 0.218630 Eh
Sum of electronic and zero-point Energies -859.684832 Eh
Sum of electronic and thermal Energies -859.667033 Eh
Sum of electronic and thermal Enthalpies -859.666089 Eh
Sum of electronic and thermal Free Energies -859.733025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1597 2.6635 -1.3411 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5143 -104.8004 -110.3630 4.8345 0.2400 5.8000

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