GENERAL INFO

Title: 000243798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.335094954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -4.0531 0.6344 4.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4234 -103.8970 -114.5897 -1.8473 8.2604 -4.0099

JOB |

Energies

Energy Value Units
SCF Done: -862.335156946 Eh
Zero-point correction 0.314492 Eh
Thermal correction to Energy 0.332618 Eh
Thermal correction to Enthalpy 0.333562 Eh
Thermal correction to Gibbs Free Energy 0.266305 Eh
Sum of electronic and zero-point Energies -862.020665 Eh
Sum of electronic and thermal Energies -862.002539 Eh
Sum of electronic and thermal Enthalpies -862.001595 Eh
Sum of electronic and thermal Free Energies -862.068852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 4.0494 -0.7067 4.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8928 -104.1571 -114.8548 1.5246 -8.3017 -3.7234

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